smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F ZINC000000002300 342669294 /nfs/dbraw/zinc/66/92/94/342669294.db2.gz HSBKFSPNDWWPSL-CAHLUQPWSA-N 0 0 227.195 -0.590 10 0 in-man BBAERN CC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O ZINC000000004194 383818015 /nfs/dbraw/zinc/81/80/15/383818015.db2.gz GMFZGVRQOGGCSY-UHFFFAOYSA-N 0 0 219.200 -0.013 10 0 BBAERN Nc1ccn([C@H]2C=C[C@@H](CO)S2)c(=O)n1 ZINC000000006004 181760471 /nfs/dbraw/zinc/76/04/71/181760471.db2.gz FPZVDNBKSQOYAX-POYBYMJQSA-N 0 0 225.273 -0.012 10 0 BBAERN O=c1[nH]c2cc(Cl)c[n+]([O-])c2[nH]c1=O ZINC000000006450 182973546 /nfs/dbraw/zinc/97/35/46/182973546.db2.gz KCKQLSYPVKEZFW-UHFFFAOYSA-N 0 0 213.580 -0.497 10 0 BBAERN Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F ZINC000000007048 342669633 /nfs/dbraw/zinc/66/96/33/342669633.db2.gz HSBKFSPNDWWPSL-VDTYLAMSSA-N 0 0 227.195 -0.590 10 0 in-man BBAERN CCOC(=O)n1cc(F)c(=O)[nH]c1=O ZINC000000007889 170311603 /nfs/dbraw/zinc/31/16/03/170311603.db2.gz XRHUFADXPHBXFZ-UHFFFAOYSA-N 0 0 202.141 -0.320 10 0 BBAERN CCOC1C(=O)C(=O)O[C@H]1[C@H](O)CO ZINC000000008288 170320361 /nfs/dbraw/zinc/32/03/61/170320361.db2.gz ZGSCRDSBTNQPMS-XINAWCOVSA-N 0 0 204.178 -0.929 10 0 BBAERN CCn1c2[nH]cnc2c(=O)n(CC)c1=O ZINC000000014106 172132639 /nfs/dbraw/zinc/13/26/39/172132639.db2.gz GIMNFISWKTZFKJ-UHFFFAOYSA-N 0 0 208.221 -0.074 10 0 in-vivo BBAERN CCCn1c(=O)c2nc[nH]c2n(C)c1=O ZINC000000014162 343867499 /nfs/dbraw/zinc/86/74/99/343867499.db2.gz UEGOAAXVUJWIHJ-UHFFFAOYSA-N 0 0 208.221 -0.167 10 0 BBAERN CCN1c2ncc(C)nc2C(N)=NS1(=O)=O ZINC000000017891 132312374 /nfs/dbraw/zinc/31/23/74/132312374.db2.gz TUOFQQOQFUSNQQ-UHFFFAOYSA-N 0 0 241.276 -0.425 10 0 BBAERN Cc1cn([C@@H]2CC[C@H](CO)O2)c(=O)nc1N ZINC000000040184 179559682 /nfs/dbraw/zinc/55/96/82/179559682.db2.gz JNQYNXFGVRUFNP-SFYZADRCSA-N 0 0 225.248 -0.196 10 0 BBAERN O=c1[nH][nH]c2c1C[C@H]1C[C@@H]2Cc2[nH][nH]c(=O)c21 ZINC000000136180 383832332 /nfs/dbraw/zinc/83/23/32/383832332.db2.gz GVKVYSSHNILCDH-UAKXSSHOSA-N 0 0 232.243 -0.380 10 0 BBAERN O[C@H]1[C@@H](O)[C@@H](OCc2ccccc2)OC[C@@H]1O ZINC000000402451 345463900 /nfs/dbraw/zinc/46/39/00/345463900.db2.gz XUGMDBJXWCFLRQ-QCNOEVLYSA-N 0 0 240.255 -0.358 10 0 BBAERN O=C1N[C@@H](CO)C(=O)N[C@@H]1Cc1ccccc1 ZINC000000402784 534791515 /nfs/dbraw/zinc/79/15/15/534791515.db2.gz WIJKWEYCUNYTGY-ZJUUUORDSA-N 0 0 234.255 -0.795 10 0 BBAERN O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1CO ZINC000000402785 534794076 /nfs/dbraw/zinc/79/40/76/534794076.db2.gz WIJKWEYCUNYTGY-VHSXEESVSA-N 0 0 234.255 -0.795 10 0 biogenic,in-vitro BBAERN O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H]1CO ZINC000000402786 534798248 /nfs/dbraw/zinc/79/82/48/534798248.db2.gz WIJKWEYCUNYTGY-NXEZZACHSA-N 0 0 234.255 -0.795 10 0 BBAERN CO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H](CO)O1 ZINC000000403612 342686696 /nfs/dbraw/zinc/68/66/96/342686696.db2.gz CEVALZNMSHYICJ-LKHWLPBLSA-N 0 0 202.206 -0.328 10 0 BBAERN O=C1CNC(=O)[C@@H](Cc2ccccc2)N1 ZINC000000518967 346959783 /nfs/dbraw/zinc/95/97/83/346959783.db2.gz UZOJHXFWJFSFAI-SECBINFHSA-N 0 0 204.229 -0.156 10 0 BBAERN CN(C)N1C(c2nonc2N)=NOC1(C)C ZINC000000550793 360658849 /nfs/dbraw/zinc/65/88/49/360658849.db2.gz WNFRLIAQYGWVSA-UHFFFAOYSA-N 0 0 226.240 -0.142 10 0 BBAERN Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000000895849 368596952 /nfs/dbraw/zinc/59/69/52/368596952.db2.gz OTDQYOVYQQZAJL-QMMMGPOBSA-N 0 0 224.216 -0.041 10 0 endogenous,in-man BBAERN Nc1ccc(O)cc1C(=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000000895850 571679297 /nfs/dbraw/zinc/67/92/97/571679297.db2.gz OTDQYOVYQQZAJL-MRVPVSSYSA-N 0 0 224.216 -0.041 10 0 endogenous,in-man BBAERN Nc1nonc1-c1noc(N2CCOCC2)n1 ZINC000001263535 181817604 /nfs/dbraw/zinc/81/76/04/181817604.db2.gz PHNGULWPCNBQHL-UHFFFAOYSA-N 0 0 238.207 -0.462 10 0 BBAERN CO[C@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@H]12 ZINC000001320010 351940457 /nfs/dbraw/zinc/94/04/57/351940457.db2.gz DXBHDBLZPXQALN-KVPKETBZSA-N 0 0 204.222 -0.130 10 0 BBAERN Cc1ncc(CO)c(C[NH2+]CC(=O)[O-])c1O ZINC000001484067 180160541 /nfs/dbraw/zinc/16/05/41/180160541.db2.gz YUEGQVWFLNSRSB-UHFFFAOYSA-N 0 0 226.232 -0.238 10 0 BBAERN O=C([O-])[C@H]1C[C@@H](Cc2nn[nH]n2)CC[NH2+]1 ZINC000001492420 560180727 /nfs/dbraw/zinc/18/07/27/560180727.db2.gz FAAVTENFCLADRE-NTSWFWBYSA-N 0 0 211.225 -0.805 10 0 in-vitro BBAERN Cn1cnc(S)c1C[C@H]([NH3+])C(=O)[O-] ZINC000001492826 560180704 /nfs/dbraw/zinc/18/07/04/560180704.db2.gz XWKKYVJREGXHFO-BYPYZUCNSA-N 0 0 201.251 -0.337 10 0 in-vitro BBAERN Nn1cc(Br)c(=O)[nH]c1=O ZINC000001493021 398195142 /nfs/dbraw/zinc/19/51/42/398195142.db2.gz IUPKMXPUMPJRDV-UHFFFAOYSA-N 0 0 205.999 -0.987 10 0 BBAERN NC(=S)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000001540712 181318263 /nfs/dbraw/zinc/31/82/63/181318263.db2.gz NTDQCCFHWYKFAW-YFKPBYRVSA-N 0 0 205.283 -0.598 10 0 BBAERN CNc1ncc2nc(C(=O)OC)c(=O)n(C)c2n1 ZINC000001556537 173488757 /nfs/dbraw/zinc/48/87/57/173488757.db2.gz QYFHDVYUGZKSGB-UHFFFAOYSA-N 0 0 249.230 -0.448 10 0 BBAERN NC(=O)/C=C/C(=O)NC(=O)Cc1ccccc1 ZINC000001559475 560182292 /nfs/dbraw/zinc/18/22/92/560182292.db2.gz RPPKWABVORYKHA-VOTSOKGWSA-N 0 0 232.239 -0.087 10 0 in-vitro BBAERN CNc1nc(NCCO)nc2c1cnn2C ZINC000001562339 383905546 /nfs/dbraw/zinc/90/55/46/383905546.db2.gz TVQNBMATGFPPAZ-UHFFFAOYSA-N 0 0 222.252 -0.191 10 0 BBAERN CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O ZINC000001574714 356971948 /nfs/dbraw/zinc/97/19/48/356971948.db2.gz AUYDCDFGKWMOKV-FNCVBFRFSA-N 0 0 232.232 -0.213 10 0 BBAERN NC(=O)c1csc(COC(CO)CO)n1 ZINC000001589123 181310710 /nfs/dbraw/zinc/31/07/10/181310710.db2.gz UCXWDXYIIUEWOW-UHFFFAOYSA-N 0 0 232.261 -0.888 10 0 BBAERN CC(=O)n1nc(Br)c(=O)n(C)c1=O ZINC000001604234 322810457 /nfs/dbraw/zinc/81/04/57/322810457.db2.gz CUSOJIRCYAUZSK-UHFFFAOYSA-N 0 0 248.036 -0.635 10 0 BBAERN Nc1ccn([C@@H]2C=C[C@@H](CO)O2)c(=O)n1 ZINC000001611675 181761189 /nfs/dbraw/zinc/76/11/89/181761189.db2.gz OOBICGOWICFMIX-XPUUQOCRSA-N 0 0 209.205 -0.729 10 0 BBAERN CC(=O)Nc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001612307 383911641 /nfs/dbraw/zinc/91/16/41/383911641.db2.gz ULTDSZYCFJIPJB-UHFFFAOYSA-N 0 0 220.188 -0.540 10 0 BBAERN CCn1nnc2c1nc(N)nc2N(C)C ZINC000001614530 172288161 /nfs/dbraw/zinc/28/81/61/172288161.db2.gz AZKHXLYCKNBZJI-UHFFFAOYSA-N 0 0 207.241 -0.111 10 0 BBAERN CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001616274 170175157 /nfs/dbraw/zinc/17/51/57/170175157.db2.gz NWSLANWZVFGEIT-UHFFFAOYSA-N 0 0 206.205 -0.067 10 0 BBAERN CC1=C[C@@H](N2C(=O)C(C)=C[C@@H]2O)NC1=O ZINC000001617958 168125115 /nfs/dbraw/zinc/12/51/15/168125115.db2.gz NRRUIDNYDPVJEP-SFYZADRCSA-N 0 0 208.217 -0.505 10 0 BBAERN CC1=C[C@H](N2C(=O)C(C)=C[C@@H]2O)NC1=O ZINC000001617959 168132130 /nfs/dbraw/zinc/13/21/30/168132130.db2.gz NRRUIDNYDPVJEP-YUMQZZPRSA-N 0 0 208.217 -0.505 10 0 BBAERN CC1=C[C@@H](N2C(=O)C(C)=C[C@H]2O)NC1=O ZINC000001617960 168124872 /nfs/dbraw/zinc/12/48/72/168124872.db2.gz NRRUIDNYDPVJEP-HTQZYQBOSA-N 0 0 208.217 -0.505 10 0 BBAERN CC1=C[C@@H](O)N([C@H]2C=C(C)C(=O)N2)C1=O ZINC000001617961 168132416 /nfs/dbraw/zinc/13/24/16/168132416.db2.gz NRRUIDNYDPVJEP-JGVFFNPUSA-N 0 0 208.217 -0.505 10 0 BBAERN CCOC(=O)c1cc(=O)n(C)c(=O)n1C ZINC000001618865 170290587 /nfs/dbraw/zinc/29/05/87/170290587.db2.gz PPASXNXFADOELD-UHFFFAOYSA-N 0 0 212.205 -0.739 10 0 BBAERN NC(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1 ZINC000001619323 181297625 /nfs/dbraw/zinc/29/76/25/181297625.db2.gz FUBROOSSGKPNFY-UHFFFAOYSA-N 0 0 245.238 -0.316 10 0 BBAERN Nc1ncnc2c1ncn2[C@H]1C[C@@H](CO)CO1 ZINC000001626777 383914435 /nfs/dbraw/zinc/91/44/35/383914435.db2.gz SYBMTGKJDWJTQS-NKWVEPMBSA-N 0 0 235.247 -0.064 10 0 BBAERN Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)CO1 ZINC000001626779 342706217 /nfs/dbraw/zinc/70/62/17/342706217.db2.gz SYBMTGKJDWJTQS-RNFRBKRXSA-N 0 0 235.247 -0.064 10 0 BBAERN O=c1ccn(CC2(CO)CCC2)c(=O)[nH]1 ZINC000001645804 183003284 /nfs/dbraw/zinc/00/32/84/183003284.db2.gz JCDAPZYSDFNFHT-UHFFFAOYSA-N 0 0 210.233 -0.301 10 0 BBAERN Cn1c(=O)c(C=O)c(N2CCCC2)n(C)c1=O ZINC000001650478 355910368 /nfs/dbraw/zinc/91/03/68/355910368.db2.gz JNSIVVQGSXLVNF-UHFFFAOYSA-N 0 0 237.259 -0.503 10 0 BBAERN CNC(=O)CCNC(=O)CCC(=O)OC ZINC000001652756 173256453 /nfs/dbraw/zinc/25/64/53/173256453.db2.gz AVYKWPXNZNFCPS-UHFFFAOYSA-N 0 0 216.237 -0.808 10 0 BBAERN CCn1nnc2c1nc(N)nc2NCCO ZINC000001672346 172288158 /nfs/dbraw/zinc/28/81/58/172288158.db2.gz UNWHTCFULRUSDV-UHFFFAOYSA-N 0 0 223.240 -0.772 10 0 BBAERN CCOC(=O)C(=O)NCc1cnccn1 ZINC000001678433 170183790 /nfs/dbraw/zinc/18/37/90/170183790.db2.gz PJZTXHCGBFTHIC-UHFFFAOYSA-N 0 0 209.205 -0.344 10 0 BBAERN COCC1=NC2C(=S)N=CNC2=NN1 ZINC000001680457 174116209 /nfs/dbraw/zinc/11/62/09/174116209.db2.gz AAPKJBBXLORXJT-UHFFFAOYSA-N 0 0 211.250 -0.322 10 0 BBAERN [NH3+]CC(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000001689168 181355933 /nfs/dbraw/zinc/35/59/33/181355933.db2.gz YKEARIMXCXCQAE-UHFFFAOYSA-N 0 0 210.189 -0.012 10 0 BBAERN CCOC(=O)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000001696282 170242985 /nfs/dbraw/zinc/24/29/85/170242985.db2.gz IJSKPKANDQNEHA-UHFFFAOYSA-N 0 0 228.208 -0.776 10 0 BBAERN CCOC(=O)c1nc2cnc(N)nc2n(C)c1=O ZINC000001699094 170307836 /nfs/dbraw/zinc/30/78/36/170307836.db2.gz CQSLZDBKZAHHFD-UHFFFAOYSA-N 0 0 249.230 -0.518 10 0 BBAERN OC[C@H]1O[C@@H](n2cnc3cncnc32)C[C@@H]1O ZINC000001700837 183157740 /nfs/dbraw/zinc/15/77/40/183157740.db2.gz WJBNIBFTNGZFBW-DJLDLDEBSA-N 0 0 236.231 -0.533 10 0 in-vitro BBAERN Cn1c(=O)[nH]cc(Br)c1=O ZINC000001713470 398022169 /nfs/dbraw/zinc/02/21/69/398022169.db2.gz MIPBHTPYTFQWKA-UHFFFAOYSA-N 0 0 205.011 -0.164 10 0 BBAERN CCNC(=O)c1nsnc1NC(N)=O ZINC000001724209 170105788 /nfs/dbraw/zinc/10/57/88/170105788.db2.gz FMDGJVGSYMLMBJ-UHFFFAOYSA-N 0 0 215.238 -0.222 10 0 BBAERN Cc1cn([C@H]2C[C@H](O)[C@@H](CF)O2)c(=O)[nH]c1=O ZINC000001727052 560184440 /nfs/dbraw/zinc/18/44/40/560184440.db2.gz MYWVPKQWFIVGJZ-XLPZGREQSA-N 0 0 244.222 -0.537 10 0 in-vitro BBAERN COC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@H]1C(=O)OC ZINC000001734845 342711854 /nfs/dbraw/zinc/71/18/54/342711854.db2.gz JYJBURATEMWQOS-ULAWRXDQSA-N 0 0 212.201 -0.098 10 0 BBAERN CCN(CC)S(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000001758411 342712208 /nfs/dbraw/zinc/71/22/08/342712208.db2.gz DOELBOGKIYJUDB-SSDOTTSWSA-N 0 0 238.309 -0.540 10 0 BBAERN Nc1nc2c(ncn2C/C=C/CO)c(=O)[nH]1 ZINC000001842568 181791633 /nfs/dbraw/zinc/79/16/33/181791633.db2.gz OPKAHOTXQFICOG-OWOJBTEDSA-N 0 0 221.220 -0.750 10 0 BBAERN OC(COC[C@H]1CO1)COC[C@H]1CO1 ZINC000001849884 383939030 /nfs/dbraw/zinc/93/90/30/383939030.db2.gz KATAXDCYPGGJNJ-IUCAKERBSA-N 0 0 204.222 -0.822 10 0 BBAERN OC(COC[C@@H]1CO1)COC[C@@H]1CO1 ZINC000001849887 383938485 /nfs/dbraw/zinc/93/84/85/383938485.db2.gz KATAXDCYPGGJNJ-RKDXNWHRSA-N 0 0 204.222 -0.822 10 0 BBAERN CS(=O)(=O)c1c(N)nc(N)nc1Cl ZINC000001853669 359632699 /nfs/dbraw/zinc/63/26/99/359632699.db2.gz RJTOPORKJBWXQW-UHFFFAOYSA-N 0 0 222.657 -0.302 10 0 BBAERN CCn1nnnc1CSCCC(N)=O ZINC000001890123 172292564 /nfs/dbraw/zinc/29/25/64/172292564.db2.gz DLILMAIALIVQNX-UHFFFAOYSA-N 0 0 215.282 -0.198 10 0 BBAERN Cn1c(=O)cc(N)n(Cc2ccco2)c1=O ZINC000001921621 359495735 /nfs/dbraw/zinc/49/57/35/359495735.db2.gz GLBPQWWTTLGZCG-UHFFFAOYSA-N 0 0 221.216 -0.230 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)NCCS(=O)(=O)[O-] ZINC000002014751 187301826 /nfs/dbraw/zinc/30/18/26/187301826.db2.gz QTEJXTPROUJTKA-ZETCQYMHSA-N 0 0 238.309 -0.636 10 0 BBAERN Nc1ncc2ncn(COCCO)c2n1 ZINC000002021429 181799748 /nfs/dbraw/zinc/79/97/48/181799748.db2.gz OKQHSIGMOWQUIK-UHFFFAOYSA-N 0 0 209.209 -0.625 10 0 in-man BBAERN CSc1[nH]c(N)c(C(N)=O)c1C(N)=O ZINC000002022915 342714659 /nfs/dbraw/zinc/71/46/59/342714659.db2.gz YQLHVTIDIYUNEQ-UHFFFAOYSA-N 0 0 214.250 -0.483 10 0 BBAERN COc1cc([C@H](O)[C@@H](O)CO)ccc1O ZINC000002039760 175016525 /nfs/dbraw/zinc/01/65/25/175016525.db2.gz LSKFUSLVUZISST-WPRPVWTQSA-N 0 0 214.217 -0.213 10 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-0.666 10 0 BBAERN CCc1ncc2c(=O)n(C)c(=O)n(C)c2n1 ZINC000002203326 172024068 /nfs/dbraw/zinc/02/40/68/172024068.db2.gz QRGFPZJIUNLGEY-UHFFFAOYSA-N 0 0 220.232 -0.410 10 0 BBAERN Nc1ncnc2c1nc1n2[C@H]2C[C@@H](O)[C@@H](C1)O2 ZINC000002381508 342719337 /nfs/dbraw/zinc/71/93/37/342719337.db2.gz RZVADNQLAKDQSR-WYDQCIBASA-N 0 0 233.231 -0.387 10 0 BBAERN Nc1ncnc2c1nc1n2[C@H]2C[C@@H](O)[C@H](O2)C1=O ZINC000002381522 370397035 /nfs/dbraw/zinc/39/70/35/370397035.db2.gz CXDLKPKJYGNMJL-FXFZYULNSA-N 0 0 247.214 -0.747 10 0 BBAERN Cc1cn2c(nc1=O)OC[C@H]1O[C@@H]2C[C@H]1O ZINC000002381537 370397177 /nfs/dbraw/zinc/39/71/77/370397177.db2.gz QJUREIKZSJEEAH-BWZBUEFSSA-N 0 0 224.216 -0.407 10 0 BBAERN CC(C)Cn1c(N)c(NC=O)c(=O)n(C)c1=O ZINC000002389533 383961816 /nfs/dbraw/zinc/96/18/16/383961816.db2.gz LMOKKAVXMYWEOD-UHFFFAOYSA-N 0 0 240.263 -0.647 10 0 in-vitro BBAERN C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002390950 173331259 /nfs/dbraw/zinc/33/12/59/173331259.db2.gz DJRGJIBTSXXQBR-ZETCQYMHSA-N 0 0 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171144771 /nfs/dbraw/zinc/14/47/71/171144771.db2.gz UTMFPECPODTTQO-WHFBIAKZSA-N 0 0 214.246 -0.041 10 0 BBAERN CC[C@@H]1NC(=O)[C@H]2CSC(=O)N2C1=O ZINC000038325505 171145065 /nfs/dbraw/zinc/14/50/65/171145065.db2.gz UTMFPECPODTTQO-CRCLSJGQSA-N 0 0 214.246 -0.041 10 0 BBAERN CO[C@H]1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000038339054 364537412 /nfs/dbraw/zinc/53/74/12/364537412.db2.gz RQRJFIDLNKRBQB-ULAWRXDQSA-N 0 0 204.222 -0.130 10 0 BBAERN C[C@H]1NC(=O)[C@H]2CSC(=O)N2C1=O ZINC000038363586 187600679 /nfs/dbraw/zinc/60/06/79/187600679.db2.gz NDRIORATMXTJMW-QWWZWVQMSA-N 0 0 200.219 -0.431 10 0 BBAERN CC(C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000038417737 571753979 /nfs/dbraw/zinc/75/39/79/571753979.db2.gz IMOKOCYUKGZZAG-PRJMDXOYSA-N 0 0 230.264 -0.984 10 0 endogenous,in-man BBAERN CC(C)[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000038417738 571753962 /nfs/dbraw/zinc/75/39/62/571753962.db2.gz IMOKOCYUKGZZAG-BWZBUEFSSA-N 0 0 230.264 -0.984 10 0 endogenous,in-man BBAERN CC(C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000038417739 571754315 /nfs/dbraw/zinc/75/43/15/571754315.db2.gz IMOKOCYUKGZZAG-RNJXMRFFSA-N 0 0 230.264 -0.984 10 0 endogenous,in-man BBAERN CC(C)[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000038417740 571754381 /nfs/dbraw/zinc/75/43/81/571754381.db2.gz IMOKOCYUKGZZAG-XLPZGREQSA-N 0 0 230.264 -0.984 10 0 endogenous,in-man BBAERN Cn1cc(C=O)cc2c(=O)nc(N)nc1-2 ZINC000038418208 180636506 /nfs/dbraw/zinc/63/65/06/180636506.db2.gz BXUAXDVNTQYAKC-UHFFFAOYSA-N 0 0 204.189 -0.325 10 0 BBAERN CN(C)S(=O)(=O)n1ccnc1C=O ZINC000038435113 343375032 /nfs/dbraw/zinc/37/50/32/343375032.db2.gz YCGFMIGUZDDCBM-UHFFFAOYSA-N 0 0 203.223 -0.650 10 0 BBAERN OC[C@@H](COC[C@@H]1CO1)OC[C@@H]1CO1 ZINC000038523960 183106153 /nfs/dbraw/zinc/10/61/53/183106153.db2.gz IVIDDMGBRCPGLJ-DJLDLDEBSA-N 0 0 204.222 -0.822 10 0 BBAERN COC1=NC(S(C)(=O)=O)N=C(OC)C1 ZINC000038540116 174014522 /nfs/dbraw/zinc/01/45/22/174014522.db2.gz VCNYRBVXIWAETK-UHFFFAOYSA-N 0 0 220.250 -0.192 10 0 BBAERN NN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000038548911 346809386 /nfs/dbraw/zinc/80/93/86/346809386.db2.gz XOTQWMQEWNPPJS-UHFFFAOYSA-N 0 0 241.316 -0.133 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000038592692 571753843 /nfs/dbraw/zinc/75/38/43/571753843.db2.gz LRKCBIUDWAXNEG-CSMHCCOUSA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN O[C@H]1[C@@H](COCc2ccccc2)O[C@H](O)[C@H]1O ZINC000038599978 372713017 /nfs/dbraw/zinc/71/30/17/372713017.db2.gz MCJZBXPFRYQYPY-RHYQMDGZSA-N 0 0 240.255 -0.358 10 0 BBAERN O=C1N[C@H]2[C@H](N1)N(Cl)C(=O)N2Cl ZINC000038611943 182821815 /nfs/dbraw/zinc/82/18/15/182821815.db2.gz JSWHIHQUAYRMHD-JCYAYHJZSA-N 0 0 211.008 -0.003 10 0 BBAERN COC(=O)[C@@H](N)CSCNC(C)=O ZINC000038612215 343378111 /nfs/dbraw/zinc/37/81/11/343378111.db2.gz NRTHUBCCPNZHNC-LURJTMIESA-N 0 0 206.267 -0.687 10 0 BBAERN OC1COCCOCCOCCOC1 ZINC000038634405 183030280 /nfs/dbraw/zinc/03/02/80/183030280.db2.gz SYSOZAATGIIPOQ-UHFFFAOYSA-N 0 0 206.238 -0.573 10 0 BBAERN N#CN1CCOCCOCCOCCOCC1 ZINC000038635023 181052714 /nfs/dbraw/zinc/05/27/14/181052714.db2.gz ZXFBJJNPLKHAKE-UHFFFAOYSA-N 0 0 244.291 -0.151 10 0 BBAERN CCCN1CN(CO)C(=O)N(CO)C1 ZINC000038643954 169210427 /nfs/dbraw/zinc/21/04/27/169210427.db2.gz OKTQWTOTDZMNHS-UHFFFAOYSA-N 0 0 203.242 -0.749 10 0 BBAERN NC(=O)C1CCN(S(=O)(=O)C2CC2)CC1 ZINC000038678615 181217974 /nfs/dbraw/zinc/21/79/74/181217974.db2.gz LYRGMNIWNOVNIX-UHFFFAOYSA-N 0 0 232.305 -0.324 10 0 BBAERN C[C@]([NH3+])(Cc1cc(=O)c(O)co1)C(=O)[O-] ZINC000038762777 177444909 /nfs/dbraw/zinc/44/49/09/177444909.db2.gz DYISCXVIMALOBJ-VIFPVBQESA-N 0 0 213.189 -0.310 10 0 BBAERN CCC(=O)OCn1cc(F)c(=O)[nH]c1=O ZINC000038763025 168249585 /nfs/dbraw/zinc/24/95/85/168249585.db2.gz ZAAKYBGGELSVCK-UHFFFAOYSA-N 0 0 216.168 -0.414 10 0 BBAERN OCC(n1cccn1)(n1cccn1)n1cccn1 ZINC000038844045 358196178 /nfs/dbraw/zinc/19/61/78/358196178.db2.gz BQKOGPRCXTYXJB-UHFFFAOYSA-N 0 0 244.258 -0.025 10 0 BBAERN COC(=O)c1nc(C(C)=O)c(N)nc1N ZINC000038867146 384096251 /nfs/dbraw/zinc/09/62/51/384096251.db2.gz LQBKMRVUISZMDN-UHFFFAOYSA-N 0 0 210.193 -0.370 10 0 BBAERN COC(=O)c1c[nH]c2nc(N)[nH]c(=O)c21 ZINC000038951682 384287348 /nfs/dbraw/zinc/28/73/48/384287348.db2.gz FHMUCIMKGKBUKF-UHFFFAOYSA-N 0 0 208.177 -0.380 10 0 BBAERN Nc1nc(N)c(N)c(N2CCOCC2)n1 ZINC000038951868 132343657 /nfs/dbraw/zinc/34/36/57/132343657.db2.gz DUHATDNXRFRRFH-UHFFFAOYSA-N 0 0 210.241 -0.940 10 0 BBAERN O=c1ccn([C@H]2C=C[C@@H](NO)C2)c(=O)[nH]1 ZINC000038974488 358213357 /nfs/dbraw/zinc/21/33/57/358213357.db2.gz WSUAWQOLFZWFAQ-RQJHMYQMSA-N 0 0 209.205 -0.615 10 0 BBAERN Nc1nc2cc3c(cc2[nH]1)nc(N)[nH]c3=O ZINC000039001865 259311003 /nfs/dbraw/zinc/31/10/03/259311003.db2.gz WFECBOHPSURSGU-UHFFFAOYSA-N 0 0 216.204 -0.036 10 0 in-vivo BBAERN NS(=O)(=O)c1ccc(NC=O)cc1 ZINC000039054563 181531857 /nfs/dbraw/zinc/53/18/57/181531857.db2.gz KKKIBYJCYMQYMU-UHFFFAOYSA-N 0 0 200.219 -0.098 10 0 BBAERN CC(=O)c1cccnc1S(N)(=O)=O 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ZODGSALTDVRSAD-UHFFFAOYSA-N 0 0 225.339 -0.553 10 0 BBAERN C[C@H](NC(=O)[C@@H]1CCCO1)C(N)=S ZINC000040351822 386998152 /nfs/dbraw/zinc/99/81/52/386998152.db2.gz OEFHFVXKOHVJSN-WDSKDSINSA-N 0 0 202.279 -0.044 10 0 BBAERN C[C@@H](NC(=O)[C@@H]1CCCO1)C(N)=S ZINC000040351824 386998856 /nfs/dbraw/zinc/99/88/56/386998856.db2.gz OEFHFVXKOHVJSN-RITPCOANSA-N 0 0 202.279 -0.044 10 0 BBAERN C[C@H](NC(=O)[C@H]1CCCO1)C(N)=S ZINC000040351826 386997687 /nfs/dbraw/zinc/99/76/87/386997687.db2.gz OEFHFVXKOHVJSN-NTSWFWBYSA-N 0 0 202.279 -0.044 10 0 BBAERN C[C@@H](NC(=O)[C@H]1CCCO1)C(N)=S ZINC000040351828 386998593 /nfs/dbraw/zinc/99/85/93/386998593.db2.gz OEFHFVXKOHVJSN-PHDIDXHHSA-N 0 0 202.279 -0.044 10 0 BBAERN C[C@H](NC(=O)c1cnn(C)c1)C(N)=S ZINC000040352097 373200822 /nfs/dbraw/zinc/20/08/22/373200822.db2.gz XCJVJTFTSLVAKD-YFKPBYRVSA-N 0 0 212.278 -0.176 10 0 BBAERN C[C@@H](NC(=O)c1cnn(C)c1)C(N)=S ZINC000040352099 373200656 /nfs/dbraw/zinc/20/06/56/373200656.db2.gz XCJVJTFTSLVAKD-RXMQYKEDSA-N 0 0 212.278 -0.176 10 0 BBAERN C[C@@H](C(N)=S)N1CCCS1(=O)=O ZINC000040365693 373208852 /nfs/dbraw/zinc/20/88/52/373208852.db2.gz FDCBYTOMZXYGJR-YFKPBYRVSA-N 0 0 208.308 -0.304 10 0 BBAERN C[C@H](C(N)=S)N1CCCS1(=O)=O ZINC000040365694 373209599 /nfs/dbraw/zinc/20/95/99/373209599.db2.gz FDCBYTOMZXYGJR-RXMQYKEDSA-N 0 0 208.308 -0.304 10 0 BBAERN C=CC(=O)N1CCC[C@H](S(N)(=O)=O)C1 ZINC000040381367 356713754 /nfs/dbraw/zinc/71/37/54/356713754.db2.gz ZFONOGAZSURRMO-ZETCQYMHSA-N 0 0 218.278 -0.548 10 0 BBAERN C=CC(=O)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000040381368 356714238 /nfs/dbraw/zinc/71/42/38/356714238.db2.gz ZFONOGAZSURRMO-SSDOTTSWSA-N 0 0 218.278 -0.548 10 0 BBAERN CCOC(=O)N1CCC[C@H](S(N)(=O)=O)C1 ZINC000040383644 356715410 /nfs/dbraw/zinc/71/54/10/356715410.db2.gz IWXVQMFNPIQZEB-ZETCQYMHSA-N 0 0 236.293 -0.104 10 0 BBAERN CCOC(=O)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000040383646 356715351 /nfs/dbraw/zinc/71/53/51/356715351.db2.gz IWXVQMFNPIQZEB-SSDOTTSWSA-N 0 0 236.293 -0.104 10 0 BBAERN Cc1nn(C)c(C)c1[C@H]([NH3+])c1nnn[n-]1 ZINC000040396949 180349380 /nfs/dbraw/zinc/34/93/80/180349380.db2.gz YMQGPDSXNDPEKD-ZETCQYMHSA-N 0 0 207.241 -0.402 10 0 BBAERN CCC[NH+]1CCC(N)(c2nnn[n-]2)CC1 ZINC000040397063 169186391 /nfs/dbraw/zinc/18/63/91/169186391.db2.gz REKDNXVCNAMHKZ-UHFFFAOYSA-N 0 0 210.285 -0.141 10 0 BBAERN CC(C)[C@H](O)[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O ZINC000040423407 187274241 /nfs/dbraw/zinc/27/42/41/187274241.db2.gz FWPWHHUJACGNMZ-NUMRIWBASA-N 0 0 213.233 -0.567 10 0 BBAERN CN1CCN(c2cc(=O)nc(N)[nH]2)CC1 ZINC000040429611 536418093 /nfs/dbraw/zinc/41/80/93/536418093.db2.gz QLCJOXZPNHPFTJ-UHFFFAOYSA-N 0 0 209.253 -0.896 10 0 BBAERN CON(C)S(=O)(=O)c1sc(=O)[nH]c1C ZINC000040431620 343403124 /nfs/dbraw/zinc/40/31/24/343403124.db2.gz ZZIQQHJNBKNPQG-UHFFFAOYSA-N 0 0 238.290 -0.073 10 0 BBAERN COC(=O)CCNC(=O)CCSCC(N)=O ZINC000040432488 173557988 /nfs/dbraw/zinc/55/79/88/173557988.db2.gz MBDSINPCRUTMGW-UHFFFAOYSA-N 0 0 248.304 -0.726 10 0 BBAERN CC(=O)c1cncc(S(N)(=O)=O)c1 ZINC000040434401 188118344 /nfs/dbraw/zinc/11/83/44/188118344.db2.gz VBJGJJVVSPXYGI-UHFFFAOYSA-N 0 0 200.219 -0.068 10 0 BBAERN CC(C)(C)NC(=O)c1nnc2n1CCNC2 ZINC000040434613 358236381 /nfs/dbraw/zinc/23/63/81/358236381.db2.gz NVHFJZVJZIDGPG-UHFFFAOYSA-N 0 0 223.280 -0.090 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000040439637 574414662 /nfs/dbraw/zinc/41/46/62/574414662.db2.gz LRKCBIUDWAXNEG-FXQIFTODSA-N 0 0 232.280 -0.690 10 0 endogenous,in-vitro BBAERN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C)[P@@](=O)([O-])O ZINC000040442011 188338187 /nfs/dbraw/zinc/33/81/87/188338187.db2.gz BPOGEECQMYCWJL-RNFRBKRXSA-N 0 0 238.224 0.000 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C)[P@@](=O)([O-])O ZINC000040442013 188304576 /nfs/dbraw/zinc/30/45/76/188304576.db2.gz BPOGEECQMYCWJL-BQBZGAKWSA-N 0 0 238.224 0.000 10 0 BBAERN NC(=O)[C@H]1CCCN(c2ncc(N)cn2)C1 ZINC000040455090 132348010 /nfs/dbraw/zinc/34/80/10/132348010.db2.gz MRUQOLPWZUKVFV-ZETCQYMHSA-N 0 0 221.264 -0.240 10 0 BBAERN NC(=O)[C@@H]1CCCN(c2ncc(N)cn2)C1 ZINC000040455093 132347898 /nfs/dbraw/zinc/34/78/98/132347898.db2.gz MRUQOLPWZUKVFV-SSDOTTSWSA-N 0 0 221.264 -0.240 10 0 BBAERN CC(=O)N1CCN(c2ncc(N)cn2)CC1 ZINC000040455110 132347959 /nfs/dbraw/zinc/34/79/59/132347959.db2.gz YSPGDPWMVSAIJY-UHFFFAOYSA-N 0 0 221.264 -0.273 10 0 BBAERN NC(=O)C1CCN(c2ncc(N)cn2)CC1 ZINC000040455128 132347935 /nfs/dbraw/zinc/34/79/35/132347935.db2.gz MTVIUVYCPQNZBA-UHFFFAOYSA-N 0 0 221.264 -0.240 10 0 BBAERN NC(=O)[C@H]1CCCN1c1ncc(N)cn1 ZINC000040455200 181282183 /nfs/dbraw/zinc/28/21/83/181282183.db2.gz MAMLTTZQJBPMHJ-SSDOTTSWSA-N 0 0 207.237 -0.487 10 0 BBAERN NC(=O)[C@@H]1CCCN1c1ncc(N)cn1 ZINC000040455202 181270650 /nfs/dbraw/zinc/27/06/50/181270650.db2.gz MAMLTTZQJBPMHJ-ZETCQYMHSA-N 0 0 207.237 -0.487 10 0 BBAERN Nc1cnc(N[C@H]2CCS(=O)(=O)C2)nc1 ZINC000040455307 181768835 /nfs/dbraw/zinc/76/88/35/181768835.db2.gz RFMJMPVRLOYHQR-ZETCQYMHSA-N 0 0 228.277 -0.342 10 0 BBAERN CN(C)C(=O)CN(C)c1ncc(N)cn1 ZINC000040455644 172364477 /nfs/dbraw/zinc/36/44/77/172364477.db2.gz KSHKCRAKYQTZAN-UHFFFAOYSA-N 0 0 209.253 -0.417 10 0 BBAERN Nc1cnc(N2CCN(CCO)CC2)nc1 ZINC000040455664 132347843 /nfs/dbraw/zinc/34/78/43/132347843.db2.gz VRKLGAFHVBYUDE-UHFFFAOYSA-N 0 0 223.280 -0.827 10 0 BBAERN CC(C)NC(=O)CNc1ncc(N)cn1 ZINC000040455734 167062088 /nfs/dbraw/zinc/06/20/88/167062088.db2.gz YJLKCZOKLVGCTP-UHFFFAOYSA-N 0 0 209.253 -0.005 10 0 BBAERN Nc1cnc(NCC(=O)NC2CC2)nc1 ZINC000040455736 181768525 /nfs/dbraw/zinc/76/85/25/181768525.db2.gz LSSITUUHRWFCGD-UHFFFAOYSA-N 0 0 207.237 -0.251 10 0 BBAERN CCN(CC(=O)NC)c1ncc(N)cn1 ZINC000040455751 169722177 /nfs/dbraw/zinc/72/21/77/169722177.db2.gz ZFKRWDIIPQUISW-UHFFFAOYSA-N 0 0 209.253 -0.369 10 0 BBAERN Nc1cnc(N2CCS(=O)(=O)CC2)nc1 ZINC000040455782 132348008 /nfs/dbraw/zinc/34/80/08/132348008.db2.gz YUMFTEYHFUKEKK-UHFFFAOYSA-N 0 0 228.277 -0.706 10 0 BBAERN CS(=O)(=O)CCNc1ncc(N)cn1 ZINC000040455862 388416627 /nfs/dbraw/zinc/41/66/27/388416627.db2.gz CGRLKLKJZGUUOQ-UHFFFAOYSA-N 0 0 216.266 -0.485 10 0 BBAERN Cn1nnnc1Sc1ncc(N)cn1 ZINC000040456181 387809156 /nfs/dbraw/zinc/80/91/56/387809156.db2.gz VOASRQHDUKKYFU-UHFFFAOYSA-N 0 0 209.238 -0.267 10 0 BBAERN NC(=O)CNC(=O)[C@@H]1Cc2ccccc2N1 ZINC000040457866 181234109 /nfs/dbraw/zinc/23/41/09/181234109.db2.gz AJFRMMKNYRBELO-VIFPVBQESA-N 0 0 219.244 -0.375 10 0 BBAERN [NH3+]C1(C(=O)NCC(=O)[O-])CCCCC1 ZINC000040469195 181326536 /nfs/dbraw/zinc/32/65/36/181326536.db2.gz CSLBDQOSEXZADS-UHFFFAOYSA-N 0 0 200.238 -0.151 10 0 BBAERN [NH3+]C1CCC(C(=O)NCC(=O)[O-])CC1 ZINC000040469219 181339916 /nfs/dbraw/zinc/33/99/16/181339916.db2.gz QOAWYYZOJVAVOI-UHFFFAOYSA-N 0 0 200.238 -0.295 10 0 BBAERN O=C([O-])[C@H]1CSCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000040469254 182543068 /nfs/dbraw/zinc/54/30/68/182543068.db2.gz KDQIEVMPZLGHTR-JGVFFNPUSA-N 0 0 244.316 -0.028 10 0 BBAERN O=C([O-])[C@H]1CSCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000040469255 182542870 /nfs/dbraw/zinc/54/28/70/182542870.db2.gz KDQIEVMPZLGHTR-HTQZYQBOSA-N 0 0 244.316 -0.028 10 0 BBAERN [NH3+]CCCC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469274 181371811 /nfs/dbraw/zinc/37/18/11/181371811.db2.gz SQUHCTVSOMGGEB-ZCFIWIBFSA-N 0 0 218.278 -0.289 10 0 BBAERN [NH3+]CCCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469275 181371848 /nfs/dbraw/zinc/37/18/48/181371848.db2.gz SQUHCTVSOMGGEB-LURJTMIESA-N 0 0 218.278 -0.289 10 0 BBAERN [NH3+]CCC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469276 181367056 /nfs/dbraw/zinc/36/70/56/181367056.db2.gz CGVFJVUWDRQWGZ-RXMQYKEDSA-N 0 0 204.251 -0.679 10 0 BBAERN [NH3+]CCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469277 181366457 /nfs/dbraw/zinc/36/64/57/181366457.db2.gz CGVFJVUWDRQWGZ-YFKPBYRVSA-N 0 0 204.251 -0.679 10 0 BBAERN CC(C)[C@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469290 187788076 /nfs/dbraw/zinc/78/80/76/187788076.db2.gz YSEAAQZLPNRPPW-BQBZGAKWSA-N 0 0 232.305 -0.044 10 0 BBAERN C[C@H]([NH3+])C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469292 357612399 /nfs/dbraw/zinc/61/23/99/357612399.db2.gz SSCCNBOQDPTVBL-CRCLSJGQSA-N 0 0 204.251 -0.680 10 0 BBAERN C[C@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469294 357612851 /nfs/dbraw/zinc/61/28/51/357612851.db2.gz SSCCNBOQDPTVBL-WHFBIAKZSA-N 0 0 204.251 -0.680 10 0 BBAERN C[NH2+]CC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469298 173327901 /nfs/dbraw/zinc/32/79/01/173327901.db2.gz YVUMKCDBFODWLL-RXMQYKEDSA-N 0 0 204.251 -0.808 10 0 BBAERN C[NH2+]CC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469299 173327431 /nfs/dbraw/zinc/32/74/31/173327431.db2.gz YVUMKCDBFODWLL-YFKPBYRVSA-N 0 0 204.251 -0.808 10 0 BBAERN C[C@H]([NH3+])CC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469358 176756188 /nfs/dbraw/zinc/75/61/88/176756188.db2.gz FMIAHQYRRMLKNK-NTSWFWBYSA-N 0 0 218.278 -0.290 10 0 BBAERN CC(C)[NH2+]CC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469364 167096480 /nfs/dbraw/zinc/09/64/80/167096480.db2.gz DAAUZPLELUAKHR-SSDOTTSWSA-N 0 0 232.305 -0.030 10 0 BBAERN CC(C)[NH2+]CC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469365 167097398 /nfs/dbraw/zinc/09/73/98/167097398.db2.gz DAAUZPLELUAKHR-ZETCQYMHSA-N 0 0 232.305 -0.030 10 0 BBAERN O=C([O-])CCNC(=O)[C@@H]1CCC[NH2+]C1 ZINC000040469429 182446202 /nfs/dbraw/zinc/44/62/02/182446202.db2.gz QAJPWSCDQZUHIJ-SSDOTTSWSA-N 0 0 200.238 -0.423 10 0 BBAERN [NH3+]C1(C(=O)NCCC(=O)[O-])CCCC1 ZINC000040469481 181326624 /nfs/dbraw/zinc/32/66/24/181326624.db2.gz WTMQWWQUPAZWFC-UHFFFAOYSA-N 0 0 200.238 -0.151 10 0 BBAERN CN(CC(=O)[O-])C(=O)CC1CC[NH2+]CC1 ZINC000040469830 172613678 /nfs/dbraw/zinc/61/36/78/172613678.db2.gz SLWGWZJVGUZRLP-UHFFFAOYSA-N 0 0 214.265 -0.081 10 0 BBAERN O=C([O-])CCCNC(=O)[C@H]1CCC[NH2+]1 ZINC000040469837 182440035 /nfs/dbraw/zinc/44/00/35/182440035.db2.gz DYPZTJVTQIANSG-SSDOTTSWSA-N 0 0 200.238 -0.281 10 0 BBAERN CC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040470279 171477553 /nfs/dbraw/zinc/47/75/53/171477553.db2.gz ABPHRXKRAIMAOG-NKWVEPMBSA-N 0 0 200.238 -0.201 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470473 571762094 /nfs/dbraw/zinc/76/20/94/571762094.db2.gz JCCZCUUYYHWRGX-HRDYMLBCSA-N 0 0 244.291 -0.594 10 0 endogenous,in-man BBAERN CC(C)C[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470474 571762729 /nfs/dbraw/zinc/76/27/29/571762729.db2.gz JCCZCUUYYHWRGX-IWSPIJDZSA-N 0 0 244.291 -0.594 10 0 endogenous,in-man BBAERN CC(C)C[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470475 571762628 /nfs/dbraw/zinc/76/26/28/571762628.db2.gz JCCZCUUYYHWRGX-XHNCKOQMSA-N 0 0 244.291 -0.594 10 0 endogenous,in-man BBAERN CC(C)C[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470476 571762638 /nfs/dbraw/zinc/76/26/38/571762638.db2.gz JCCZCUUYYHWRGX-DJLDLDEBSA-N 0 0 244.291 -0.594 10 0 endogenous,in-man BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470490 574414702 /nfs/dbraw/zinc/41/47/02/574414702.db2.gz IFZSZULHIWFRSB-KDXUFGMBSA-N 0 0 244.291 -0.594 10 0 endogenous,in-man BBAERN CC(C)[NH2+]CC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470569 167097133 /nfs/dbraw/zinc/09/71/33/167097133.db2.gz WPRFVEGNRLFZNW-HTQZYQBOSA-N 0 0 230.264 -0.969 10 0 BBAERN CC(C)[NH2+]CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470570 167097573 /nfs/dbraw/zinc/09/75/73/167097573.db2.gz WPRFVEGNRLFZNW-JGVFFNPUSA-N 0 0 230.264 -0.969 10 0 BBAERN CC(C)[NH2+]CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470571 167098100 /nfs/dbraw/zinc/09/81/00/167098100.db2.gz WPRFVEGNRLFZNW-SFYZADRCSA-N 0 0 230.264 -0.969 10 0 BBAERN CC(C)[NH2+]CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470572 167097868 /nfs/dbraw/zinc/09/78/68/167097868.db2.gz WPRFVEGNRLFZNW-YUMQZZPRSA-N 0 0 230.264 -0.969 10 0 BBAERN [NH3+]C1(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CCCC1 ZINC000040470591 181324537 /nfs/dbraw/zinc/32/45/37/181324537.db2.gz BLKJFKWIHGPIJB-SFYZADRCSA-N 0 0 242.275 -0.696 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470657 574414700 /nfs/dbraw/zinc/41/47/00/574414700.db2.gz JCCZCUUYYHWRGX-VGMNWLOBSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC(C)C[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470658 574414731 /nfs/dbraw/zinc/41/47/31/574414731.db2.gz JCCZCUUYYHWRGX-CIUDSAMLSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC(C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470659 574414715 /nfs/dbraw/zinc/41/47/15/574414715.db2.gz IMOKOCYUKGZZAG-CSMHCCOUSA-N 0 0 230.264 -0.984 10 0 endogenous,in-vitro BBAERN CC(C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470660 574414717 /nfs/dbraw/zinc/41/47/17/574414717.db2.gz IMOKOCYUKGZZAG-FXQIFTODSA-N 0 0 230.264 -0.984 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470661 571762644 /nfs/dbraw/zinc/76/26/44/571762644.db2.gz IFZSZULHIWFRSB-MAUMQABQSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470662 574414735 /nfs/dbraw/zinc/41/47/35/574414735.db2.gz IFZSZULHIWFRSB-KZVJFYERSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470663 574414721 /nfs/dbraw/zinc/41/47/21/574414721.db2.gz IFZSZULHIWFRSB-JBDRJPRFSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC(C)(C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470664 191004956 /nfs/dbraw/zinc/00/49/56/191004956.db2.gz UHTOUVDAKTWQAQ-BWZBUEFSSA-N 0 0 244.291 -0.594 10 0 BBAERN CC(C)(C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470665 191005073 /nfs/dbraw/zinc/00/50/73/191005073.db2.gz UHTOUVDAKTWQAQ-XLPZGREQSA-N 0 0 244.291 -0.594 10 0 BBAERN CC(C)(C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470666 188291923 /nfs/dbraw/zinc/29/19/23/188291923.db2.gz UHTOUVDAKTWQAQ-GJMOJQLCSA-N 0 0 244.291 -0.594 10 0 BBAERN CC(C)(C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470667 191004369 /nfs/dbraw/zinc/00/43/69/191004369.db2.gz UHTOUVDAKTWQAQ-BIIVOSGPSA-N 0 0 244.291 -0.594 10 0 BBAERN [NH3+]CC(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000040470694 181354285 /nfs/dbraw/zinc/35/42/85/181354285.db2.gz IPOAIJXWJYUYLP-VIFPVBQESA-N 0 0 208.217 -0.113 10 0 BBAERN [NH3+]CC(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000040470695 181353615 /nfs/dbraw/zinc/35/36/15/181353615.db2.gz IPOAIJXWJYUYLP-SECBINFHSA-N 0 0 208.217 -0.113 10 0 BBAERN CC(C)C[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470861 571762690 /nfs/dbraw/zinc/76/26/90/571762690.db2.gz LRKCBIUDWAXNEG-PRJMDXOYSA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040470862 571762716 /nfs/dbraw/zinc/76/27/16/571762716.db2.gz LRKCBIUDWAXNEG-GJMOJQLCSA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040470863 571762649 /nfs/dbraw/zinc/76/26/49/571762649.db2.gz LRKCBIUDWAXNEG-BWZBUEFSSA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470872 571762556 /nfs/dbraw/zinc/76/25/56/571762556.db2.gz DRCKHKZYDLJYFQ-XUTVFYLZSA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470873 571762668 /nfs/dbraw/zinc/76/26/68/571762668.db2.gz DRCKHKZYDLJYFQ-OSMVPFSASA-N 0 0 232.280 -0.690 10 0 endogenous,in-man BBAERN C[C@H](O)[C@H](NC(=O)C1([NH3+])CCCC1)C(=O)[O-] ZINC000040470970 177013952 /nfs/dbraw/zinc/01/39/52/177013952.db2.gz JUPOVXDPYYSJBQ-BQBZGAKWSA-N 0 0 230.264 -0.792 10 0 BBAERN C[C@H](O)[C@@H](NC(=O)C1([NH3+])CCCC1)C(=O)[O-] ZINC000040470972 177007816 /nfs/dbraw/zinc/00/78/16/177007816.db2.gz JUPOVXDPYYSJBQ-NKWVEPMBSA-N 0 0 230.264 -0.792 10 0 BBAERN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000040471037 574414708 /nfs/dbraw/zinc/41/47/08/574414708.db2.gz LRKCBIUDWAXNEG-BIIVOSGPSA-N 0 0 232.280 -0.690 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040471039 171395508 /nfs/dbraw/zinc/39/55/08/171395508.db2.gz DRCKHKZYDLJYFQ-FKSUSPILSA-N 0 0 232.280 -0.690 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000040471040 574414723 /nfs/dbraw/zinc/41/47/23/574414723.db2.gz DRCKHKZYDLJYFQ-DKXJUACHSA-N 0 0 232.280 -0.690 10 0 endogenous,in-vitro BBAERN CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471177 574414751 /nfs/dbraw/zinc/41/47/51/574414751.db2.gz LQFJGLSIESIIOM-CIUDSAMLSA-N 0 0 244.291 -0.675 10 0 endogenous,in-man BBAERN CC(C)C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471179 574414745 /nfs/dbraw/zinc/41/47/45/574414745.db2.gz LQFJGLSIESIIOM-YIZRAAEISA-N 0 0 244.291 -0.675 10 0 endogenous,in-man BBAERN [NH3+]CCC(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471480 181366906 /nfs/dbraw/zinc/36/69/06/181366906.db2.gz DGMMBLTVYFUCLD-UHFFFAOYSA-N 0 0 200.238 -0.342 10 0 BBAERN C[C@H]([NH3+])C(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471488 357967581 /nfs/dbraw/zinc/96/75/81/357967581.db2.gz SLHDKIBAQWCMAG-LURJTMIESA-N 0 0 200.238 -0.343 10 0 BBAERN C[C@@H]([NH3+])C(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471489 357967501 /nfs/dbraw/zinc/96/75/01/357967501.db2.gz SLHDKIBAQWCMAG-ZCFIWIBFSA-N 0 0 200.238 -0.343 10 0 BBAERN C[NH2+]CC(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471491 173325670 /nfs/dbraw/zinc/32/56/70/173325670.db2.gz KASCVPFEBOIQLM-UHFFFAOYSA-N 0 0 200.238 -0.471 10 0 BBAERN C[C@H](NC(=O)[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471714 384155081 /nfs/dbraw/zinc/15/50/81/384155081.db2.gz VZSVAHVPZZXJMV-NKWVEPMBSA-N 0 0 200.238 -0.425 10 0 BBAERN C[C@@H](NC(=O)[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471716 175843673 /nfs/dbraw/zinc/84/36/73/175843673.db2.gz VZSVAHVPZZXJMV-RNFRBKRXSA-N 0 0 200.238 -0.425 10 0 BBAERN C[C@H](NC(=O)[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471717 176813913 /nfs/dbraw/zinc/81/39/13/176813913.db2.gz VZSVAHVPZZXJMV-BQBZGAKWSA-N 0 0 200.238 -0.425 10 0 BBAERN C[C@@H](NC(=O)[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471719 175844982 /nfs/dbraw/zinc/84/49/82/175844982.db2.gz VZSVAHVPZZXJMV-RQJHMYQMSA-N 0 0 200.238 -0.425 10 0 BBAERN C[C@H](NC(=O)[C@@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040471720 387363502 /nfs/dbraw/zinc/36/35/02/387363502.db2.gz JAXSSYLNSOLTOI-BQBZGAKWSA-N 0 0 200.238 -0.282 10 0 BBAERN C[C@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040471722 387362555 /nfs/dbraw/zinc/36/25/55/387362555.db2.gz JAXSSYLNSOLTOI-NKWVEPMBSA-N 0 0 200.238 -0.282 10 0 BBAERN C[C@@H](NC(=O)[C@@](C)([NH3+])C1CC1)C(=O)[O-] ZINC000040471811 175844336 /nfs/dbraw/zinc/84/43/36/175844336.db2.gz WASZPXFJNJWALD-ANLVUFKYSA-N 0 0 200.238 -0.297 10 0 BBAERN C[C@H](NC(=O)CC1CC[NH2+]CC1)C(=O)[O-] ZINC000040471855 188132220 /nfs/dbraw/zinc/13/22/20/188132220.db2.gz PVYLYNFNJZSVDD-ZETCQYMHSA-N 0 0 214.265 -0.035 10 0 BBAERN [NH3+]CCC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471931 181366230 /nfs/dbraw/zinc/36/62/30/181366230.db2.gz LUZBMWJDFQGXRO-ZETCQYMHSA-N 0 0 200.238 -0.342 10 0 BBAERN [NH3+]CCC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471932 181366526 /nfs/dbraw/zinc/36/65/26/181366526.db2.gz LUZBMWJDFQGXRO-SSDOTTSWSA-N 0 0 200.238 -0.342 10 0 BBAERN C[C@H]([NH3+])C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471954 538971290 /nfs/dbraw/zinc/97/12/90/538971290.db2.gz GWJKPCNDUDYTON-BQBZGAKWSA-N 0 0 200.238 -0.343 10 0 BBAERN C[C@@H]([NH3+])C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471955 538971224 /nfs/dbraw/zinc/97/12/24/538971224.db2.gz GWJKPCNDUDYTON-RQJHMYQMSA-N 0 0 200.238 -0.343 10 0 BBAERN C[C@H]([NH3+])C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471956 357968085 /nfs/dbraw/zinc/96/80/85/357968085.db2.gz GWJKPCNDUDYTON-NKWVEPMBSA-N 0 0 200.238 -0.343 10 0 BBAERN C[C@@H]([NH3+])C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471957 357968025 /nfs/dbraw/zinc/96/80/25/357968025.db2.gz GWJKPCNDUDYTON-RNFRBKRXSA-N 0 0 200.238 -0.343 10 0 BBAERN C[NH2+]CC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471960 173326504 /nfs/dbraw/zinc/32/65/04/173326504.db2.gz KZXAEKUCGGOJJZ-ZETCQYMHSA-N 0 0 200.238 -0.471 10 0 BBAERN C[NH2+]CC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471961 173326210 /nfs/dbraw/zinc/32/62/10/173326210.db2.gz KZXAEKUCGGOJJZ-SSDOTTSWSA-N 0 0 200.238 -0.471 10 0 BBAERN [NH3+]CCC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000040472150 181366980 /nfs/dbraw/zinc/36/69/80/181366980.db2.gz IONOKXIUCVIKCW-ZETCQYMHSA-N 0 0 200.238 -0.199 10 0 BBAERN [NH3+]CCC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472151 181367001 /nfs/dbraw/zinc/36/70/01/181367001.db2.gz IONOKXIUCVIKCW-SSDOTTSWSA-N 0 0 200.238 -0.199 10 0 BBAERN C[NH2+]CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472171 173326767 /nfs/dbraw/zinc/32/67/67/173326767.db2.gz GDFKOQJBADLHTQ-SSDOTTSWSA-N 0 0 200.238 -0.329 10 0 BBAERN CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040472418 574414765 /nfs/dbraw/zinc/41/47/65/574414765.db2.gz JKCPTRCNCMWJJG-JBDRJPRFSA-N 0 0 244.291 -0.675 10 0 endogenous,in-man BBAERN [NH3+]C1(C(=O)N[C@@H](CO)C(=O)[O-])CCCCC1 ZINC000040473086 181327787 /nfs/dbraw/zinc/32/77/87/181327787.db2.gz MUMSDHYDQOLVMR-ZETCQYMHSA-N 0 0 230.264 -0.790 10 0 BBAERN [NH3+]C1(C(=O)N[C@H](CO)C(=O)[O-])CCCCC1 ZINC000040473088 181328441 /nfs/dbraw/zinc/32/84/41/181328441.db2.gz MUMSDHYDQOLVMR-SSDOTTSWSA-N 0 0 230.264 -0.790 10 0 BBAERN [NH3+]C1CCC(C(=O)N[C@@H](CO)C(=O)[O-])CC1 ZINC000040473162 181340358 /nfs/dbraw/zinc/34/03/58/181340358.db2.gz CYUFQSNIYCPATB-RRQHEKLDSA-N 0 0 230.264 -0.934 10 0 BBAERN [NH3+]C1CCC(C(=O)N[C@H](CO)C(=O)[O-])CC1 ZINC000040473163 181340727 /nfs/dbraw/zinc/34/07/27/181340727.db2.gz CYUFQSNIYCPATB-KAVNDROISA-N 0 0 230.264 -0.934 10 0 BBAERN [NH3+]CC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000040473859 181354337 /nfs/dbraw/zinc/35/43/37/181354337.db2.gz RERRGJFDEMSIRH-UHFFFAOYSA-N 0 0 208.217 -0.040 10 0 BBAERN [NH3+]CC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000040479474 181349336 /nfs/dbraw/zinc/34/93/36/181349336.db2.gz ZSYIBCNZGBURHX-UHFFFAOYSA-N 0 0 200.238 -0.151 10 0 BBAERN CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CC[NH3+])C1 ZINC000040480333 174904931 /nfs/dbraw/zinc/90/49/31/174904931.db2.gz FXPIJRLMTFNTCI-NKWVEPMBSA-N 0 0 216.237 -0.964 10 0 BBAERN [NH3+]CCC(=O)NC1(C(=O)[O-])CCCC1 ZINC000040481246 181366623 /nfs/dbraw/zinc/36/66/23/181366623.db2.gz PKIZTBGBTIMCBU-UHFFFAOYSA-N 0 0 200.238 -0.151 10 0 BBAERN C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1 ZINC000040481835 176601842 /nfs/dbraw/zinc/60/18/42/176601842.db2.gz RNDYFIZPXJTCBN-RQJHMYQMSA-N 0 0 200.238 -0.282 10 0 BBAERN C[C@H](CC(=O)[O-])NC(=O)[C@H]1CCC[NH2+]1 ZINC000040481837 176602331 /nfs/dbraw/zinc/60/23/31/176602331.db2.gz RNDYFIZPXJTCBN-RNFRBKRXSA-N 0 0 200.238 -0.282 10 0 BBAERN C[C@@H](CC(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]C1 ZINC000040481840 175644414 /nfs/dbraw/zinc/64/44/14/175644414.db2.gz IRPZDVSJDGPTHX-JGVFFNPUSA-N 0 0 214.265 -0.035 10 0 BBAERN C[C@@H](CC(=O)[O-])NC(=O)[C@H]1CCC[NH2+]C1 ZINC000040481842 175644047 /nfs/dbraw/zinc/64/40/47/175644047.db2.gz IRPZDVSJDGPTHX-YUMQZZPRSA-N 0 0 214.265 -0.035 10 0 BBAERN CC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040482186 171505717 /nfs/dbraw/zinc/50/57/17/171505717.db2.gz FTHAPVUQWLLJHH-BQBZGAKWSA-N 0 0 200.238 -0.282 10 0 BBAERN CC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040482188 171508116 /nfs/dbraw/zinc/50/81/16/171508116.db2.gz FTHAPVUQWLLJHH-NKWVEPMBSA-N 0 0 200.238 -0.282 10 0 BBAERN CC[C@@H](NC(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000040482191 170875560 /nfs/dbraw/zinc/87/55/60/170875560.db2.gz HBMHWUSJHMSXRC-MRVPVSSYSA-N 0 0 214.265 -0.035 10 0 BBAERN CC[C@@H](NC(=O)[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040482195 170882707 /nfs/dbraw/zinc/88/27/07/170882707.db2.gz TWIIWZACCMGOHW-JGVFFNPUSA-N 0 0 214.265 -0.035 10 0 BBAERN [NH3+]CC(=O)NC1CCC(C(=O)[O-])CC1 ZINC000040483279 181351095 /nfs/dbraw/zinc/35/10/95/181351095.db2.gz GIEBKHGUTDOELN-UHFFFAOYSA-N 0 0 200.238 -0.295 10 0 BBAERN C[NH2+]CC(=O)NC1CCC(C(=O)[O-])CC1 ZINC000040483294 173327852 /nfs/dbraw/zinc/32/78/52/173327852.db2.gz SOSOOOPGXYBDCY-UHFFFAOYSA-N 0 0 214.265 -0.035 10 0 BBAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040483406 188475023 /nfs/dbraw/zinc/47/50/23/188475023.db2.gz HPJFBMPFNCZRNR-SFYZADRCSA-N 0 0 230.264 -0.969 10 0 BBAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040483407 187601514 /nfs/dbraw/zinc/60/15/14/187601514.db2.gz HPJFBMPFNCZRNR-HTQZYQBOSA-N 0 0 230.264 -0.969 10 0 BBAERN O=C([O-])CN(C(=O)[C@@H]1CCC[NH2+]1)C1CC1 ZINC000040485044 182458859 /nfs/dbraw/zinc/45/88/59/182458859.db2.gz CUVIAUBSFCWSPS-QMMMGPOBSA-N 0 0 212.249 -0.186 10 0 BBAERN [NH3+]CC(=O)N(CC(=O)[O-])C1CCCC1 ZINC000040485609 181348746 /nfs/dbraw/zinc/34/87/46/181348746.db2.gz CMZDWYODEPJEIN-UHFFFAOYSA-N 0 0 200.238 -0.199 10 0 BBAERN [NH3+]CC(=O)NCc1cccc(C(=O)[O-])c1 ZINC000040486330 181353871 /nfs/dbraw/zinc/35/38/71/181353871.db2.gz XWYLVLSBLVYDNY-UHFFFAOYSA-N 0 0 208.217 -0.040 10 0 BBAERN O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000040486897 182519150 /nfs/dbraw/zinc/51/91/50/182519150.db2.gz GYBHQSKOBKHTRQ-HLTSFMKQSA-N 0 0 242.275 -0.968 10 0 BBAERN CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040487004 574414774 /nfs/dbraw/zinc/41/47/74/574414774.db2.gz JKCPTRCNCMWJJG-MAUMQABQSA-N 0 0 244.291 -0.675 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040487005 571763886 /nfs/dbraw/zinc/76/38/86/571763886.db2.gz JKCPTRCNCMWJJG-KZVJFYERSA-N 0 0 244.291 -0.675 10 0 endogenous,in-vitro BBAERN CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040487006 574414821 /nfs/dbraw/zinc/41/48/21/574414821.db2.gz JKCPTRCNCMWJJG-KDXUFGMBSA-N 0 0 244.291 -0.675 10 0 endogenous,in-vitro BBAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040490711 571763729 /nfs/dbraw/zinc/76/37/29/571763729.db2.gz IFZSZULHIWFRSB-XAVMHZPKSA-N 0 0 244.291 -0.594 10 0 endogenous,in-vitro BBAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040490712 571763750 /nfs/dbraw/zinc/76/37/50/571763750.db2.gz DRCKHKZYDLJYFQ-OOJXKGFFSA-N 0 0 232.280 -0.690 10 0 endogenous,in-vitro BBAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-] ZINC000040490718 574414834 /nfs/dbraw/zinc/41/48/34/574414834.db2.gz RCFDOSNHHZGBOY-QYNIQEEDSA-N 0 0 202.254 -0.051 10 0 endogenous,in-vitro BBAERN Cn1nc(NCC(C)(C)C)c(=O)n(C)c1=O ZINC000040494109 188475088 /nfs/dbraw/zinc/47/50/88/188475088.db2.gz QSABPLJHBIVMNM-UHFFFAOYSA-N 0 0 226.280 -0.063 10 0 BBAERN NC(=O)C[C@@H](N)C(=O)Nc1cccc(O)c1 ZINC000040495315 181241840 /nfs/dbraw/zinc/24/18/40/181241840.db2.gz CKYIHTFHCHCKBL-MRVPVSSYSA-N 0 0 223.232 -0.467 10 0 BBAERN NC(=O)C[C@H](N)C(=O)Nc1cccc(O)c1 ZINC000040495316 181244940 /nfs/dbraw/zinc/24/49/40/181244940.db2.gz CKYIHTFHCHCKBL-QMMMGPOBSA-N 0 0 223.232 -0.467 10 0 BBAERN NC(=O)Cn1cc(Br)c(N)n1 ZINC000040515962 181248612 /nfs/dbraw/zinc/24/86/12/181248612.db2.gz MUIULVGQZLFJAR-UHFFFAOYSA-N 0 0 219.042 -0.287 10 0 BBAERN CNC(=O)Cn1cc(Br)c(N)n1 ZINC000040516029 173283928 /nfs/dbraw/zinc/28/39/28/173283928.db2.gz RDRQTVPHVVTDTL-UHFFFAOYSA-N 0 0 233.069 -0.026 10 0 BBAERN NC(=O)c1ccc(-n2cc(N)cn2)nc1 ZINC000040516308 181294017 /nfs/dbraw/zinc/29/40/17/181294017.db2.gz LWBDJWWGWQVUOT-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1ccnc(-n2cc(N)cn2)c1 ZINC000040516346 181307725 /nfs/dbraw/zinc/30/77/25/181307725.db2.gz WNRFWKUFZCNRQB-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN Nc1cnn(-c2ccc(S(N)(=O)=O)cn2)c1 ZINC000040516366 181770731 /nfs/dbraw/zinc/77/07/31/181770731.db2.gz VHJUCCLZLULNQC-UHFFFAOYSA-N 0 0 239.260 -0.503 10 0 BBAERN NC(=O)c1cc(-n2cc(N)cn2)ccn1 ZINC000040516392 181287968 /nfs/dbraw/zinc/28/79/68/181287968.db2.gz GQIRGDAXHIQXCX-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1cccnc1-n1cc(N)cn1 ZINC000040516460 181307503 /nfs/dbraw/zinc/30/75/03/181307503.db2.gz GEYAWUBNJTVJPJ-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1ccc(-n2ccc(N)n2)nc1 ZINC000040516746 181293808 /nfs/dbraw/zinc/29/38/08/181293808.db2.gz VHDCPXLUSHUWDB-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1ccnc(-n2ccc(N)n2)c1 ZINC000040516765 181307516 /nfs/dbraw/zinc/30/75/16/181307516.db2.gz BORKJUAZMJTCRA-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1cc(-n2ccc(N)n2)ccn1 ZINC000040516792 181287871 /nfs/dbraw/zinc/28/78/71/181287871.db2.gz ITYNEIJGZZVBCA-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1cccnc1-n1ccc(N)n1 ZINC000040516828 181307265 /nfs/dbraw/zinc/30/72/65/181307265.db2.gz DEXHFBWLNPNOSA-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1ccc(-n2cnc(N)n2)nc1 ZINC000040516880 181293214 /nfs/dbraw/zinc/29/32/14/181293214.db2.gz XCIDJRNTJDUEGV-UHFFFAOYSA-N 0 0 204.193 -0.657 10 0 BBAERN Cn1ncc2c1ncnc2-n1cnc(N)n1 ZINC000040516881 180820349 /nfs/dbraw/zinc/82/03/49/180820349.db2.gz CYTVSAGFIMOMKT-UHFFFAOYSA-N 0 0 216.208 -0.474 10 0 BBAERN NC(=O)c1ccnc(-n2cnc(N)n2)c1 ZINC000040516899 181307263 /nfs/dbraw/zinc/30/72/63/181307263.db2.gz FBQIJHFPVZLOJB-UHFFFAOYSA-N 0 0 204.193 -0.657 10 0 BBAERN Nc1ncn(-c2ccccc2S(N)(=O)=O)n1 ZINC000040516909 181805865 /nfs/dbraw/zinc/80/58/65/181805865.db2.gz KCEFMLDPQNWPMZ-UHFFFAOYSA-N 0 0 239.260 -0.503 10 0 BBAERN NC(=O)c1cc(-n2cnc(N)n2)ccn1 ZINC000040516926 181286972 /nfs/dbraw/zinc/28/69/72/181286972.db2.gz QQVWBGBVWHPQRM-UHFFFAOYSA-N 0 0 204.193 -0.657 10 0 BBAERN CNC(=O)c1cc(-n2cnc(N)n2)ccn1 ZINC000040516927 173309273 /nfs/dbraw/zinc/30/92/73/173309273.db2.gz STJNKANTEMLLKN-UHFFFAOYSA-N 0 0 218.220 -0.396 10 0 BBAERN NC(=O)c1ccc(-n2cnc(N)n2)cc1 ZINC000040516943 181293785 /nfs/dbraw/zinc/29/37/85/181293785.db2.gz OOWDVIAWYFDQID-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1ccccc1-n1cnc(N)n1 ZINC000040516952 187277882 /nfs/dbraw/zinc/27/78/82/187277882.db2.gz CSFFAYYLIBADOO-UHFFFAOYSA-N 0 0 203.205 -0.052 10 0 BBAERN NC(=O)c1cccnc1-n1cnc(N)n1 ZINC000040516961 181307124 /nfs/dbraw/zinc/30/71/24/181307124.db2.gz GOTUYVHWYJKLJT-UHFFFAOYSA-N 0 0 204.193 -0.657 10 0 BBAERN CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000040537726 173092160 /nfs/dbraw/zinc/09/21/60/173092160.db2.gz JLMUIMQSGSGQKD-SECBINFHSA-N 0 0 218.322 -0.579 10 0 BBAERN CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000040537727 173093879 /nfs/dbraw/zinc/09/38/79/173093879.db2.gz JLMUIMQSGSGQKD-VIFPVBQESA-N 0 0 218.322 -0.579 10 0 BBAERN Nc1cnc2c(C(=O)N3CCOCC3)cnn2c1 ZINC000040543727 187393243 /nfs/dbraw/zinc/39/32/43/187393243.db2.gz YZSDLTLOBNJTSU-UHFFFAOYSA-N 0 0 247.258 -0.216 10 0 BBAERN CNC(SC)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000040570299 173320758 /nfs/dbraw/zinc/32/07/58/173320758.db2.gz QKTALAPAXREGME-UHFFFAOYSA-N 0 0 243.288 -0.169 10 0 BBAERN C[C@@H](NC(=O)NC1CC[NH+](C)CC1)C(=O)[O-] ZINC000040573658 175837757 /nfs/dbraw/zinc/83/77/57/175837757.db2.gz CADBRFVDRTXSCO-SSDOTTSWSA-N 0 0 229.280 -0.147 10 0 BBAERN Cn1ccnc1CCNC(=O)[C@H]1CSCN1 ZINC000040639768 188118597 /nfs/dbraw/zinc/11/85/97/188118597.db2.gz GXHASLBGSDDBSA-MRVPVSSYSA-N 0 0 240.332 -0.259 10 0 BBAERN Cn1c2ccnc(N)c2c(=O)n(C)c1=O ZINC000040651422 180609994 /nfs/dbraw/zinc/60/99/94/180609994.db2.gz ZEPRKDUCWLNQPC-UHFFFAOYSA-N 0 0 206.205 -0.786 10 0 BBAERN C[N@@H+]1CCC[C@H](NC(=O)/C=C/C(=O)[O-])C1 ZINC000040673283 173043556 /nfs/dbraw/zinc/04/35/56/173043556.db2.gz LPPYRADXDOYTTR-ZJELKQJVSA-N 0 0 212.249 -0.162 10 0 BBAERN C[N@@H+]1CCC[C@@H](NC(=O)/C=C/C(=O)[O-])C1 ZINC000040673284 173020442 /nfs/dbraw/zinc/02/04/42/173020442.db2.gz LPPYRADXDOYTTR-WTSVBCDHSA-N 0 0 212.249 -0.162 10 0 BBAERN CC(C)(Nc1ccnc(C(N)=O)c1)C(N)=O ZINC000040675341 188292487 /nfs/dbraw/zinc/29/24/87/188292487.db2.gz QBTILBZERRZQRI-UHFFFAOYSA-N 0 0 222.248 -0.144 10 0 BBAERN CC(C)(Nc1ncccc1C(N)=O)C(N)=O ZINC000040675383 187264407 /nfs/dbraw/zinc/26/44/07/187264407.db2.gz PWPOZIAIPAYHHV-UHFFFAOYSA-N 0 0 222.248 -0.144 10 0 BBAERN CC(C)(NC(=O)[C@@H]1CSCN1)C(N)=O ZINC000040675446 359769912 /nfs/dbraw/zinc/76/99/12/359769912.db2.gz ZFYLBNQUDBPSJS-YFKPBYRVSA-N 0 0 217.294 -0.971 10 0 BBAERN CC(C)(NC(=O)[C@H]1CSCN1)C(N)=O ZINC000040675447 188292624 /nfs/dbraw/zinc/29/26/24/188292624.db2.gz ZFYLBNQUDBPSJS-RXMQYKEDSA-N 0 0 217.294 -0.971 10 0 BBAERN CNc1ncnc(N2CCOCC2)c1N ZINC000040706817 132348187 /nfs/dbraw/zinc/34/81/87/132348187.db2.gz ULOJXGOZWPUSOC-UHFFFAOYSA-N 0 0 209.253 -0.063 10 0 BBAERN CNc1ncnc(N2CCN(C)CC2)c1N ZINC000040706823 132296558 /nfs/dbraw/zinc/29/65/58/132296558.db2.gz NXOKJWKIGZOQJX-UHFFFAOYSA-N 0 0 222.296 -0.148 10 0 BBAERN NS(=O)(=O)CCNc1cccc(F)n1 ZINC000040712137 181524372 /nfs/dbraw/zinc/52/43/72/181524372.db2.gz RDPMQXOISSNHPQ-UHFFFAOYSA-N 0 0 219.241 -0.079 10 0 BBAERN C[N@@H+]1CCC[C@H](NC(=O)CC(N)=S)C1 ZINC000040716124 373636870 /nfs/dbraw/zinc/63/68/70/373636870.db2.gz OIRNFBUORKAHTR-ZETCQYMHSA-N 0 0 215.322 -0.127 10 0 BBAERN C[N@@H+]1CCC[C@@H](NC(=O)CC(N)=S)C1 ZINC000040716125 373636061 /nfs/dbraw/zinc/63/60/61/373636061.db2.gz OIRNFBUORKAHTR-SSDOTTSWSA-N 0 0 215.322 -0.127 10 0 BBAERN CN(CC(=O)[O-])C(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000040716298 173044441 /nfs/dbraw/zinc/04/44/41/173044441.db2.gz IBROOJJRKZUZJQ-QMMMGPOBSA-N 0 0 229.280 -0.193 10 0 BBAERN CN(CC(=O)[O-])C(=O)N[C@@H]1CCC[N@H+](C)C1 ZINC000040716299 173021645 /nfs/dbraw/zinc/02/16/45/173021645.db2.gz IBROOJJRKZUZJQ-MRVPVSSYSA-N 0 0 229.280 -0.193 10 0 BBAERN CN(C)c1ncnc(N2CCOCC2)c1N ZINC000040723391 132348663 /nfs/dbraw/zinc/34/86/63/132348663.db2.gz XKSHGDDCQKAKTF-UHFFFAOYSA-N 0 0 223.280 -0.039 10 0 BBAERN CN(C)c1ncnc(N2CCN(C)CC2)c1N ZINC000040723396 132348492 /nfs/dbraw/zinc/34/84/92/132348492.db2.gz ASYMXOCZMXFFIO-UHFFFAOYSA-N 0 0 236.323 -0.123 10 0 BBAERN CN1CCN(c2ncnc(N)c2N)CC1 ZINC000040723717 132348682 /nfs/dbraw/zinc/34/86/82/132348682.db2.gz INSCOECCGXYLOS-UHFFFAOYSA-N 0 0 208.269 -0.607 10 0 BBAERN CN1CCN(c2nc[nH]c(=O)c2N)CC1 ZINC000040726384 132348520 /nfs/dbraw/zinc/34/85/20/132348520.db2.gz XFJRAMCRWFVNBS-UHFFFAOYSA-N 0 0 209.253 -0.484 10 0 BBAERN CN1CCN(Nc2nc[nH]c(=O)c2N)CC1 ZINC000040756980 173093353 /nfs/dbraw/zinc/09/33/53/173093353.db2.gz QNXFNLBBZOKBJB-UHFFFAOYSA-N 0 0 224.268 -0.661 10 0 BBAERN CC(C)C[C@@H](CO)NC(=O)[C@@H](C)NC(N)=O ZINC000040792767 188256151 /nfs/dbraw/zinc/25/61/51/188256151.db2.gz HSTLQHIRJPLTCG-SFYZADRCSA-N 0 0 231.296 -0.434 10 0 BBAERN CC(C)C[C@H](CO)NC(=O)[C@@H](C)NC(N)=O ZINC000040792768 188084612 /nfs/dbraw/zinc/08/46/12/188084612.db2.gz 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/nfs/dbraw/zinc/87/99/33/582879933.db2.gz NEOZULQOESSFGF-QMMMGPOBSA-N 0 0 212.253 -0.042 10 0 BBAERN CC[NH2+][C@H](Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459513 582880026 /nfs/dbraw/zinc/88/00/26/582880026.db2.gz NEOZULQOESSFGF-MRVPVSSYSA-N 0 0 212.253 -0.042 10 0 BBAERN CCOC(=O)[C@H](N)Cn1nc(C)nc1C ZINC000045459533 170275972 /nfs/dbraw/zinc/27/59/72/170275972.db2.gz ADCYCCNWCWOOCD-MRVPVSSYSA-N 0 0 212.253 -0.215 10 0 BBAERN CCOC(=O)[C@@H](N)Cn1nc(C)nc1C ZINC000045459535 170253706 /nfs/dbraw/zinc/25/37/06/170253706.db2.gz ADCYCCNWCWOOCD-QMMMGPOBSA-N 0 0 212.253 -0.215 10 0 BBAERN CN[C@@H](Cn1nc(C)nc1C)C(=O)OC ZINC000045459542 582880110 /nfs/dbraw/zinc/88/01/10/582880110.db2.gz ACCVAPGADLYJID-QMMMGPOBSA-N 0 0 212.253 -0.344 10 0 BBAERN CN[C@H](Cn1nc(C)nc1C)C(=O)OC ZINC000045459544 582880429 /nfs/dbraw/zinc/88/04/29/582880429.db2.gz ACCVAPGADLYJID-MRVPVSSYSA-N 0 0 212.253 -0.344 10 0 BBAERN C[NH2+][C@@](C)(Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459808 582880433 /nfs/dbraw/zinc/88/04/33/582880433.db2.gz JPYPHLCHZHZBMI-VIFPVBQESA-N 0 0 212.253 -0.042 10 0 BBAERN C[NH2+][C@](C)(Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459810 582880230 /nfs/dbraw/zinc/88/02/30/582880230.db2.gz JPYPHLCHZHZBMI-SECBINFHSA-N 0 0 212.253 -0.042 10 0 BBAERN COC(=O)[C@@](C)(N)Cn1nc(C)nc1C ZINC000045459829 582880387 /nfs/dbraw/zinc/88/03/87/582880387.db2.gz OOMLBTRLHKATIL-VIFPVBQESA-N 0 0 212.253 -0.215 10 0 BBAERN COC(=O)[C@](C)(N)Cn1nc(C)nc1C ZINC000045459831 582880425 /nfs/dbraw/zinc/88/04/25/582880425.db2.gz OOMLBTRLHKATIL-SECBINFHSA-N 0 0 212.253 -0.215 10 0 BBAERN CC[NH2+][C@@H](Cn1ccnc1CC)C(N)=O ZINC000045460487 582879883 /nfs/dbraw/zinc/87/98/83/582879883.db2.gz IFMIPRMQEMTJJQ-QMMMGPOBSA-N 0 0 210.281 -0.091 10 0 BBAERN CC[NH2+][C@H](Cn1ccnc1CC)C(N)=O ZINC000045460489 582880159 /nfs/dbraw/zinc/88/01/59/582880159.db2.gz IFMIPRMQEMTJJQ-MRVPVSSYSA-N 0 0 210.281 -0.091 10 0 BBAERN CCc1nccn1C[C@](C)([NH2+]C)C(N)=O ZINC000045460586 582880137 /nfs/dbraw/zinc/88/01/37/582880137.db2.gz QXWKQGSFFKIZDZ-JTQLQIEISA-N 0 0 210.281 -0.091 10 0 BBAERN CCc1nccn1C[C@@](C)([NH2+]C)C(N)=O ZINC000045460588 582880411 /nfs/dbraw/zinc/88/04/11/582880411.db2.gz QXWKQGSFFKIZDZ-SNVBAGLBSA-N 0 0 210.281 -0.091 10 0 BBAERN C[C@@]([NH3+])(CCCN1C(=O)CCC1=O)C(N)=O ZINC000045460845 631837422 /nfs/dbraw/zinc/83/74/22/631837422.db2.gz OGFYFCBBEGVEKX-SNVBAGLBSA-N 0 0 227.264 -0.882 10 0 BBAERN C[C@]([NH3+])(CCCN1C(=O)CCC1=O)C(N)=O ZINC000045460847 631837941 /nfs/dbraw/zinc/83/79/41/631837941.db2.gz OGFYFCBBEGVEKX-JTQLQIEISA-N 0 0 227.264 -0.882 10 0 BBAERN C[C@@]([NH3+])(CCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460922 582879956 /nfs/dbraw/zinc/87/99/56/582879956.db2.gz ZYXMTTDIGZVSFZ-SECBINFHSA-N 0 0 214.221 -0.673 10 0 BBAERN C[C@]([NH3+])(CCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460924 582880423 /nfs/dbraw/zinc/88/04/23/582880423.db2.gz ZYXMTTDIGZVSFZ-VIFPVBQESA-N 0 0 214.221 -0.673 10 0 BBAERN CC[NH2+][C@@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460962 582880455 /nfs/dbraw/zinc/88/04/55/582880455.db2.gz KGIGOMWXXDDCDX-LURJTMIESA-N 0 0 214.221 -0.802 10 0 BBAERN CC[NH2+][C@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460964 582879922 /nfs/dbraw/zinc/87/99/22/582879922.db2.gz KGIGOMWXXDDCDX-ZCFIWIBFSA-N 0 0 214.221 -0.802 10 0 BBAERN CCC[NH2+][C@@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460966 640567558 /nfs/dbraw/zinc/56/75/58/640567558.db2.gz SLCGLWXQAOJHED-ZETCQYMHSA-N 0 0 228.248 -0.412 10 0 BBAERN CCC[NH2+][C@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460968 640567615 /nfs/dbraw/zinc/56/76/15/640567615.db2.gz SLCGLWXQAOJHED-SSDOTTSWSA-N 0 0 228.248 -0.412 10 0 BBAERN CC(C)[NH2+][C@@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460970 640566564 /nfs/dbraw/zinc/56/65/64/640566564.db2.gz OAHFMOOHECZSDF-ZETCQYMHSA-N 0 0 228.248 -0.413 10 0 BBAERN CC(C)[NH2+][C@H](CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045460972 631837917 /nfs/dbraw/zinc/83/79/17/631837917.db2.gz OAHFMOOHECZSDF-SSDOTTSWSA-N 0 0 228.248 -0.413 10 0 BBAERN O=C([O-])[C@H](CN1C(=O)CCC1=O)[NH2+]C1CC1 ZINC000045460974 631837478 /nfs/dbraw/zinc/83/74/78/631837478.db2.gz PEVUMYYCKRLWIW-ZETCQYMHSA-N 0 0 226.232 -0.659 10 0 BBAERN O=C([O-])[C@@H](CN1C(=O)CCC1=O)[NH2+]C1CC1 ZINC000045460976 631837896 /nfs/dbraw/zinc/83/78/96/631837896.db2.gz PEVUMYYCKRLWIW-SSDOTTSWSA-N 0 0 226.232 -0.659 10 0 BBAERN CCOC(=O)[C@H](N)CN1C(=O)CCC1=O ZINC000045460983 170275022 /nfs/dbraw/zinc/27/50/22/170275022.db2.gz DCDRKDREXDDGMH-ZCFIWIBFSA-N 0 0 214.221 -0.974 10 0 BBAERN CCOC(=O)[C@@H](N)CN1C(=O)CCC1=O ZINC000045460985 170252792 /nfs/dbraw/zinc/25/27/92/170252792.db2.gz DCDRKDREXDDGMH-LURJTMIESA-N 0 0 214.221 -0.974 10 0 BBAERN CCOC(=O)[C@@H](CN1C(=O)CCC1=O)NC ZINC000045460995 631837690 /nfs/dbraw/zinc/83/76/90/631837690.db2.gz ALKVZYLRHOMFLB-SSDOTTSWSA-N 0 0 228.248 -0.714 10 0 BBAERN CCOC(=O)[C@H](CN1C(=O)CCC1=O)NC ZINC000045460997 631837661 /nfs/dbraw/zinc/83/76/61/631837661.db2.gz ALKVZYLRHOMFLB-ZETCQYMHSA-N 0 0 228.248 -0.714 10 0 BBAERN CCN[C@@H](CN1C(=O)CCC1=O)C(=O)OC ZINC000045461003 631836999 /nfs/dbraw/zinc/83/69/99/631836999.db2.gz FFWOXXAYQMUBTO-ZETCQYMHSA-N 0 0 228.248 -0.714 10 0 BBAERN CCN[C@H](CN1C(=O)CCC1=O)C(=O)OC ZINC000045461005 631837754 /nfs/dbraw/zinc/83/77/54/631837754.db2.gz FFWOXXAYQMUBTO-SSDOTTSWSA-N 0 0 228.248 -0.714 10 0 BBAERN CN[C@](C)(CN1C(=O)CCC1=O)C(=O)OC ZINC000045461047 640567878 /nfs/dbraw/zinc/56/78/78/640567878.db2.gz KFOGYCKFNVWOEU-SNVBAGLBSA-N 0 0 228.248 -0.714 10 0 BBAERN CN[C@@](C)(CN1C(=O)CCC1=O)C(=O)OC ZINC000045461049 640567194 /nfs/dbraw/zinc/56/71/94/640567194.db2.gz KFOGYCKFNVWOEU-JTQLQIEISA-N 0 0 228.248 -0.714 10 0 BBAERN C[C@@]([NH3+])(CCCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461055 631837203 /nfs/dbraw/zinc/83/72/03/631837203.db2.gz ROUZOXNEANOGLW-SNVBAGLBSA-N 0 0 228.248 -0.282 10 0 BBAERN C[C@]([NH3+])(CCCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461057 640567589 /nfs/dbraw/zinc/56/75/89/640567589.db2.gz ROUZOXNEANOGLW-JTQLQIEISA-N 0 0 228.248 -0.282 10 0 BBAERN C[NH2+][C@](C)(CCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461151 640565591 /nfs/dbraw/zinc/56/55/91/640565591.db2.gz AUUUTQJHEBUCEM-SNVBAGLBSA-N 0 0 228.248 -0.412 10 0 BBAERN C[NH2+][C@@](C)(CCN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461154 631837766 /nfs/dbraw/zinc/83/77/66/631837766.db2.gz AUUUTQJHEBUCEM-JTQLQIEISA-N 0 0 228.248 -0.412 10 0 BBAERN C[NH2+][C@](C)(CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461246 582879913 /nfs/dbraw/zinc/87/99/13/582879913.db2.gz MYBIBJZBBHGAQV-SECBINFHSA-N 0 0 214.221 -0.802 10 0 BBAERN C[NH2+][C@@](C)(CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461248 582879802 /nfs/dbraw/zinc/87/98/02/582879802.db2.gz MYBIBJZBBHGAQV-VIFPVBQESA-N 0 0 214.221 -0.802 10 0 BBAERN CC[NH2+][C@@](C)(CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461250 640568161 /nfs/dbraw/zinc/56/81/61/640568161.db2.gz MCGPBHLUWXNCLU-JTQLQIEISA-N 0 0 228.248 -0.412 10 0 BBAERN CC[NH2+][C@](C)(CN1C(=O)CCC1=O)C(=O)[O-] ZINC000045461252 640565557 /nfs/dbraw/zinc/56/55/57/640565557.db2.gz MCGPBHLUWXNCLU-SNVBAGLBSA-N 0 0 228.248 -0.412 10 0 BBAERN COC(=O)[C@](C)(N)CN1C(=O)CCC1=O ZINC000045461266 582880470 /nfs/dbraw/zinc/88/04/70/582880470.db2.gz NQHCKFNPLARSCA-SECBINFHSA-N 0 0 214.221 -0.974 10 0 BBAERN COC(=O)[C@@](C)(N)CN1C(=O)CCC1=O ZINC000045461268 582879937 /nfs/dbraw/zinc/87/99/37/582879937.db2.gz NQHCKFNPLARSCA-VIFPVBQESA-N 0 0 214.221 -0.974 10 0 BBAERN CCOC(=O)[C@H](N)COC[C@@H]1CCOC1 ZINC000045467940 170275815 /nfs/dbraw/zinc/27/58/15/170275815.db2.gz BQGDIAPKEZDRTH-RKDXNWHRSA-N 0 0 217.265 -0.070 10 0 BBAERN CCOC(=O)[C@@H](N)COC[C@@H]1CCOC1 ZINC000045467942 170253574 /nfs/dbraw/zinc/25/35/74/170253574.db2.gz BQGDIAPKEZDRTH-BDAKNGLRSA-N 0 0 217.265 -0.070 10 0 BBAERN CCOC(=O)[C@H](N)COC[C@H]1CCOC1 ZINC000045467944 170274592 /nfs/dbraw/zinc/27/45/92/170274592.db2.gz BQGDIAPKEZDRTH-DTWKUNHWSA-N 0 0 217.265 -0.070 10 0 BBAERN CCOC(=O)[C@@H](N)COC[C@H]1CCOC1 ZINC000045467946 170254103 /nfs/dbraw/zinc/25/41/03/170254103.db2.gz BQGDIAPKEZDRTH-IUCAKERBSA-N 0 0 217.265 -0.070 10 0 BBAERN CCOC(=O)[C@H](N)COCCCOC ZINC000045469575 170274670 /nfs/dbraw/zinc/27/46/70/170274670.db2.gz NVOJTEWFKCMVOZ-MRVPVSSYSA-N 0 0 205.254 -0.070 10 0 BBAERN CCOC(=O)[C@@H](N)COCCCOC ZINC000045469577 170253682 /nfs/dbraw/zinc/25/36/82/170253682.db2.gz NVOJTEWFKCMVOZ-QMMMGPOBSA-N 0 0 205.254 -0.070 10 0 BBAERN CCOC(=O)[C@H](N)CSc1nc[nH]n1 ZINC000045557361 170275894 /nfs/dbraw/zinc/27/58/94/170275894.db2.gz XYSNPOFMKMXIRV-RXMQYKEDSA-N 0 0 216.266 -0.213 10 0 BBAERN CCOC(=O)[C@@H](N)CSc1nc[nH]n1 ZINC000045557362 170253841 /nfs/dbraw/zinc/25/38/41/170253841.db2.gz XYSNPOFMKMXIRV-YFKPBYRVSA-N 0 0 216.266 -0.213 10 0 BBAERN C[C@@H]1CN(C[C@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000045707653 176298735 /nfs/dbraw/zinc/29/87/35/176298735.db2.gz ALICUXLSZSSCFG-SFYZADRCSA-N 0 0 216.281 -0.102 10 0 BBAERN C[C@H]1CN(C[C@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000045707656 177258240 /nfs/dbraw/zinc/25/82/40/177258240.db2.gz ALICUXLSZSSCFG-YUMQZZPRSA-N 0 0 216.281 -0.102 10 0 BBAERN CC[C@]1(O)c2cc[nH]c(=O)c2C[C@H](O)[C@@H]1O ZINC000045803069 353196637 /nfs/dbraw/zinc/19/66/37/353196637.db2.gz OVPMSYHQVCKXCS-QXEWZRGKSA-N 0 0 225.244 -0.750 10 0 BBAERN CCn1cn/c(=N/C)c2[nH]c(=O)n(C)c21 ZINC000045806166 172230839 /nfs/dbraw/zinc/23/08/39/172230839.db2.gz ZVODCNIAUYTYMM-JXMROGBWSA-N 0 0 207.237 -0.387 10 0 BBAERN CCCCn1c(=O)[nH]c(N)c(NC(C)=O)c1=O ZINC000045819970 169032301 /nfs/dbraw/zinc/03/23/01/169032301.db2.gz ADBUNUDWFHWEAJ-UHFFFAOYSA-N 0 0 240.263 -0.123 10 0 BBAERN COCc1noc(-c2ccc(=O)[nH]n2)n1 ZINC000045894170 174648031 /nfs/dbraw/zinc/64/80/31/174648031.db2.gz RIYWHUPLACVYKP-UHFFFAOYSA-N 0 0 208.177 -0.034 10 0 BBAERN Nc1nc(N2CC[NH2+]CC2)ncc1C(=O)[O-] ZINC000045949837 132298563 /nfs/dbraw/zinc/29/85/63/132298563.db2.gz GZUACVPGAQUYAP-UHFFFAOYSA-N 0 0 223.236 -0.833 10 0 BBAERN NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O ZINC000045950055 181247663 /nfs/dbraw/zinc/24/76/63/181247663.db2.gz ASUJJLGINHPASY-UHFFFAOYSA-N 0 0 225.229 -0.763 10 0 BBAERN Cc1[n-]c(N=[N+](O)O)nc(=O)c1CCO ZINC000045956585 188085664 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CCCS(=O)(=O)CCn1cnc(N)n1 ZINC000233267917 541508400 /nfs/dbraw/zinc/50/84/00/541508400.db2.gz SHFVCIONIRGWPZ-UHFFFAOYSA-N 0 0 218.282 -0.315 10 0 BBAERN CCN1CCO[C@@H](CNC(=O)C(C)(C)O)C1 ZINC000233468396 541384228 /nfs/dbraw/zinc/38/42/28/541384228.db2.gz ISKDUUGDQROWDC-VIFPVBQESA-N 0 0 230.308 -0.406 10 0 BBAERN CCN1CCO[C@H](CNC(=O)C(C)(C)O)C1 ZINC000233475842 537843794 /nfs/dbraw/zinc/84/37/94/537843794.db2.gz ISKDUUGDQROWDC-SECBINFHSA-N 0 0 230.308 -0.406 10 0 BBAERN CCNS(=O)(=O)c1ncccc1N ZINC000233533011 388700392 /nfs/dbraw/zinc/70/03/92/388700392.db2.gz QLJFQBPGIFUCCE-UHFFFAOYSA-N 0 0 201.251 -0.038 10 0 BBAERN CCOC(=O)[C@H]1CNc2nc(CO)nn2C1 ZINC000233693493 541510328 /nfs/dbraw/zinc/51/03/28/541510328.db2.gz AICQCRNABMBGOX-LURJTMIESA-N 0 0 226.236 -0.625 10 0 BBAERN CCOC(=O)[C@H]1CNc2nc(N)nn2C1 ZINC000233693529 541509644 /nfs/dbraw/zinc/50/96/44/541509644.db2.gz LFXATKMIAGDLSL-YFKPBYRVSA-N 0 0 211.225 -0.535 10 0 BBAERN CCOC(=O)[C@H]1CNc2nc(NC)nn2C1 ZINC000233693571 541510132 /nfs/dbraw/zinc/51/01/32/541510132.db2.gz WUUOENXONNEBPL-LURJTMIESA-N 0 0 225.252 -0.075 10 0 BBAERN CCOC(=O)[C@H]1CNc2nnnn2[C@@H]1C ZINC000233693707 541509598 /nfs/dbraw/zinc/50/95/98/541509598.db2.gz PJFSTDIAEWOBBP-RITPCOANSA-N 0 0 211.225 -0.161 10 0 BBAERN CCOC(=O)[C@H]1CNc2nnnn2[C@H]1C ZINC000233693722 541509568 /nfs/dbraw/zinc/50/95/68/541509568.db2.gz PJFSTDIAEWOBBP-WDSKDSINSA-N 0 0 211.225 -0.161 10 0 BBAERN CCOC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C ZINC000233754867 487740598 /nfs/dbraw/zinc/74/05/98/487740598.db2.gz RIKDEGKQYKCLBK-IUCAKERBSA-N 0 0 245.323 -0.634 10 0 BBAERN CCOC[C@H](NC(=O)[C@H](N)CC(N)=O)C(C)C ZINC000233757964 487740623 /nfs/dbraw/zinc/74/06/23/487740623.db2.gz RIKDEGKQYKCLBK-BDAKNGLRSA-N 0 0 245.323 -0.634 10 0 BBAERN CCOC[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C ZINC000233800179 487743674 /nfs/dbraw/zinc/74/36/74/487743674.db2.gz RIKDEGKQYKCLBK-DTWKUNHWSA-N 0 0 245.323 -0.634 10 0 BBAERN CCOC[C@@H](NC(=O)[C@H](N)CC(N)=O)C(C)C ZINC000233802609 487743302 /nfs/dbraw/zinc/74/33/02/487743302.db2.gz RIKDEGKQYKCLBK-RKDXNWHRSA-N 0 0 245.323 -0.634 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)C(C)=C1C[NH2+]C1 ZINC000233806987 343066615 /nfs/dbraw/zinc/06/66/15/343066615.db2.gz OPZZGHGDMNWRDM-UHFFFAOYSA-N 0 0 218.278 -0.628 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1 ZINC000233809180 342883992 /nfs/dbraw/zinc/88/39/92/342883992.db2.gz UBTYEHGSTNPREW-ZETCQYMHSA-N 0 0 220.294 -0.406 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000233809404 342884039 /nfs/dbraw/zinc/88/40/39/342884039.db2.gz IKUSZSBVAPBFAC-RNFRBKRXSA-N 0 0 220.294 -0.420 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000233809432 342884362 /nfs/dbraw/zinc/88/43/62/342884362.db2.gz IKUSZSBVAPBFAC-RQJHMYQMSA-N 0 0 220.294 -0.420 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC[NH2+]1 ZINC000233809580 343066582 /nfs/dbraw/zinc/06/65/82/343066582.db2.gz LUGZBAPXJBQDGN-LURJTMIESA-N 0 0 238.334 -0.843 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@@]1(C)CC[NH2+]C1 ZINC000233810018 342884261 /nfs/dbraw/zinc/88/42/61/342884261.db2.gz IFWWQPPGBOFPQX-QMMMGPOBSA-N 0 0 220.294 -0.548 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000233810673 343066559 /nfs/dbraw/zinc/06/65/59/343066559.db2.gz IKUSZSBVAPBFAC-NKWVEPMBSA-N 0 0 220.294 -0.420 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000233810706 343066281 /nfs/dbraw/zinc/06/62/81/343066281.db2.gz IKUSZSBVAPBFAC-BQBZGAKWSA-N 0 0 220.294 -0.420 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@H]1CSCC[NH2+]1 ZINC000233810812 342884744 /nfs/dbraw/zinc/88/47/44/342884744.db2.gz LUGZBAPXJBQDGN-ZCFIWIBFSA-N 0 0 238.334 -0.843 10 0 BBAERN CCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[NH2+]C1 ZINC000233811149 343066413 /nfs/dbraw/zinc/06/64/13/343066413.db2.gz IFWWQPPGBOFPQX-MRVPVSSYSA-N 0 0 220.294 -0.548 10 0 BBAERN CC[C@@H]1C[NH2+]CC[C@@]1(O)S(=O)(=O)[O-] ZINC000233930613 342904919 /nfs/dbraw/zinc/90/49/19/342904919.db2.gz MJXGAMSMTOVTMW-RNFRBKRXSA-N 0 0 209.267 -0.418 10 0 BBAERN CC[C@@H]1C[NH2+]CC[C@]1(O)S(=O)(=O)[O-] ZINC000233933433 350688343 /nfs/dbraw/zinc/68/83/43/350688343.db2.gz MJXGAMSMTOVTMW-RQJHMYQMSA-N 0 0 209.267 -0.418 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCNC(=O)C1 ZINC000233933935 635544042 /nfs/dbraw/zinc/54/40/42/635544042.db2.gz DERBUKXOSDZFCL-IUCAKERBSA-N 0 0 226.276 -0.240 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NC(C)(CO)CO ZINC000233936947 642709775 /nfs/dbraw/zinc/70/97/75/642709775.db2.gz XHYFYGGTJAKUCP-IUCAKERBSA-N 0 0 231.292 -0.339 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NC(CO)CO ZINC000233937106 642709823 /nfs/dbraw/zinc/70/98/23/642709823.db2.gz BBVLMOSROMYBLW-IUCAKERBSA-N 0 0 217.265 -0.729 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(N)=O ZINC000233938142 642709785 /nfs/dbraw/zinc/70/97/85/642709785.db2.gz XWHHLMNBZNYDRH-BQBZGAKWSA-N 0 0 200.238 -0.597 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCOCCO ZINC000233939325 642709194 /nfs/dbraw/zinc/70/91/94/642709194.db2.gz GWAKDHTUIMPNMJ-UWVGGRQHSA-N 0 0 231.292 -0.073 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](O)COC ZINC000233940388 642710001 /nfs/dbraw/zinc/71/00/01/642710001.db2.gz ZOZZNYNCAOLILK-UTLUCORTSA-N 0 0 231.292 -0.075 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@](C)(O)CO ZINC000233940789 642713050 /nfs/dbraw/zinc/71/30/50/642713050.db2.gz DFKJCBDMNRJJIL-ATZCPNFKSA-N 0 0 231.292 -0.339 10 0 BBAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](CO)C(=O)OC ZINC000233943002 642712891 /nfs/dbraw/zinc/71/28/91/642712891.db2.gz YFBMNQQHLRZUDJ-CIUDSAMLSA-N 0 0 245.275 -0.548 10 0 BBAERN CCOC(=O)[C@@H]1CNc2nc(CO)nn2C1 ZINC000233990761 541510646 /nfs/dbraw/zinc/51/06/46/541510646.db2.gz AICQCRNABMBGOX-ZCFIWIBFSA-N 0 0 226.236 -0.625 10 0 BBAERN CCOC(=O)[C@@H]1CNc2nc(N)nn2C1 ZINC000233990807 541511546 /nfs/dbraw/zinc/51/15/46/541511546.db2.gz LFXATKMIAGDLSL-RXMQYKEDSA-N 0 0 211.225 -0.535 10 0 BBAERN CCOC(=O)[C@@H]1CNc2nc(NC)nn2C1 ZINC000233990850 541510964 /nfs/dbraw/zinc/51/09/64/541510964.db2.gz WUUOENXONNEBPL-ZCFIWIBFSA-N 0 0 225.252 -0.075 10 0 BBAERN CCOC(=O)[C@@H]1CNc2nnnn2[C@@H]1C ZINC000233990988 541510923 /nfs/dbraw/zinc/51/09/23/541510923.db2.gz PJFSTDIAEWOBBP-PHDIDXHHSA-N 0 0 211.225 -0.161 10 0 BBAERN CCOC(=O)[C@@H]1CNc2nnnn2[C@H]1C ZINC000233991010 541510769 /nfs/dbraw/zinc/51/07/69/541510769.db2.gz PJFSTDIAEWOBBP-NTSWFWBYSA-N 0 0 211.225 -0.161 10 0 BBAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NCCCCO ZINC000234013777 134572328 /nfs/dbraw/zinc/57/23/28/134572328.db2.gz QTJFOVBOLITEMU-DTWKUNHWSA-N 0 0 245.323 -0.042 10 0 BBAERN CC[C@H]1C[NH2+]CC[C@@]1(O)S(=O)(=O)[O-] ZINC000234059678 343277016 /nfs/dbraw/zinc/27/70/16/343277016.db2.gz MJXGAMSMTOVTMW-NKWVEPMBSA-N 0 0 209.267 -0.418 10 0 BBAERN CC[C@H]1C[NH2+]CC[C@]1(O)S(=O)(=O)[O-] ZINC000234064190 343297579 /nfs/dbraw/zinc/29/75/79/343297579.db2.gz MJXGAMSMTOVTMW-BQBZGAKWSA-N 0 0 209.267 -0.418 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCNC(=O)C1 ZINC000234081824 643452676 /nfs/dbraw/zinc/45/26/76/643452676.db2.gz DERBUKXOSDZFCL-DTWKUNHWSA-N 0 0 226.276 -0.240 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)NC(C)(CO)CO ZINC000234086028 643468077 /nfs/dbraw/zinc/46/80/77/643468077.db2.gz XHYFYGGTJAKUCP-DTWKUNHWSA-N 0 0 231.292 -0.339 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)NC(CO)CO ZINC000234086302 643467890 /nfs/dbraw/zinc/46/78/90/643467890.db2.gz BBVLMOSROMYBLW-DTWKUNHWSA-N 0 0 217.265 -0.729 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(N)=O ZINC000234088280 643470040 /nfs/dbraw/zinc/47/00/40/643470040.db2.gz XWHHLMNBZNYDRH-NKWVEPMBSA-N 0 0 200.238 -0.597 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)NCCOCCO ZINC000234090616 643470718 /nfs/dbraw/zinc/47/07/18/643470718.db2.gz GWAKDHTUIMPNMJ-VHSXEESVSA-N 0 0 231.292 -0.073 10 0 BBAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@@H](CO)C(=O)OC ZINC000234098065 643484650 /nfs/dbraw/zinc/48/46/50/643484650.db2.gz YFBMNQQHLRZUDJ-XHNCKOQMSA-N 0 0 245.275 -0.548 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)N1CCNC(=O)C1 ZINC000234129289 643507864 /nfs/dbraw/zinc/50/78/64/643507864.db2.gz DERBUKXOSDZFCL-RKDXNWHRSA-N 0 0 226.276 -0.240 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)NC(C)(CO)CO ZINC000234132848 643505216 /nfs/dbraw/zinc/50/52/16/643505216.db2.gz XHYFYGGTJAKUCP-RKDXNWHRSA-N 0 0 231.292 -0.339 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)NC(CO)CO ZINC000234133084 643505352 /nfs/dbraw/zinc/50/53/52/643505352.db2.gz BBVLMOSROMYBLW-RKDXNWHRSA-N 0 0 217.265 -0.729 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)NCC(N)=O ZINC000234134673 643507903 /nfs/dbraw/zinc/50/79/03/643507903.db2.gz XWHHLMNBZNYDRH-RNFRBKRXSA-N 0 0 200.238 -0.597 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)NCCOCCO ZINC000234136952 635550227 /nfs/dbraw/zinc/55/02/27/635550227.db2.gz GWAKDHTUIMPNMJ-NXEZZACHSA-N 0 0 231.292 -0.073 10 0 BBAERN CC[C@H]1OCC[C@H]1C(=O)N[C@@H](CO)C(=O)OC ZINC000234143468 635550150 /nfs/dbraw/zinc/55/01/50/635550150.db2.gz YFBMNQQHLRZUDJ-HRDYMLBCSA-N 0 0 245.275 -0.548 10 0 BBAERN CCc1cnc(CNC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000234196892 357777672 /nfs/dbraw/zinc/77/76/72/357777672.db2.gz QKDWUNDUKYKIBY-ZETCQYMHSA-N 0 0 237.259 -0.011 10 0 BBAERN CCc1cnc(CNC(=O)[C@H]2CNC(=O)C2)o1 ZINC000234199366 357778124 /nfs/dbraw/zinc/77/81/24/357778124.db2.gz QKDWUNDUKYKIBY-SSDOTTSWSA-N 0 0 237.259 -0.011 10 0 BBAERN CN(C)C(=O)c1cnn2c1nccc2C[NH3+] ZINC000234228099 541511833 /nfs/dbraw/zinc/51/18/33/541511833.db2.gz DJZVPNCZFSMKCI-UHFFFAOYSA-N 0 0 219.248 -0.110 10 0 BBAERN CN(C)S(=O)(=O)c1c(N)nsc1N ZINC000234232517 385115126 /nfs/dbraw/zinc/11/51/26/385115126.db2.gz LBXWWSXIKOIHEO-UHFFFAOYSA-N 0 0 222.295 -0.442 10 0 BBAERN C[NH+](C)[C@@H]1CCN(C(=O)C(C)(C)O)C1 ZINC000234240803 357787559 /nfs/dbraw/zinc/78/75/59/357787559.db2.gz WMAUDLHXYCFTFZ-MRVPVSSYSA-N 0 0 200.282 -0.080 10 0 BBAERN CN(C)NS(=O)(=O)c1ncccc1N ZINC000234242167 343747987 /nfs/dbraw/zinc/74/79/87/343747987.db2.gz NUUPTVXYPOEZCK-UHFFFAOYSA-N 0 0 216.266 -0.581 10 0 BBAERN CN(C)N=c1s[nH]c(N)c1C(N)=O ZINC000234250294 343747115 /nfs/dbraw/zinc/74/71/15/343747115.db2.gz OLVBOKAHIOVXRW-UHFFFAOYSA-N 0 0 201.255 -0.287 10 0 BBAERN CN(C)S(=O)(=O)c1ncccc1N ZINC000234258084 388700366 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Cn1nccc1[C@@H]1CCNc2nc(N)nn21 ZINC000236085013 643586258 /nfs/dbraw/zinc/58/62/58/643586258.db2.gz KVNGOCZFEQRVFS-ZETCQYMHSA-N 0 0 219.252 -0.001 10 0 BBAERN Cn1nccc1[C@@H]1CCNc2nnnn21 ZINC000236085058 643586585 /nfs/dbraw/zinc/58/65/85/643586585.db2.gz VVCUCORWQRQVIU-ZETCQYMHSA-N 0 0 205.225 -0.188 10 0 BBAERN Cn1nccc1[C@H]1CCNc2nc(N)nn21 ZINC000236090444 711489033 /nfs/dbraw/zinc/48/90/33/711489033.db2.gz KVNGOCZFEQRVFS-SSDOTTSWSA-N 0 0 219.252 -0.001 10 0 BBAERN Cn1nccc1[C@H]1CCNc2nnnn21 ZINC000236090459 711488824 /nfs/dbraw/zinc/48/88/24/711488824.db2.gz VVCUCORWQRQVIU-SSDOTTSWSA-N 0 0 205.225 -0.188 10 0 BBAERN Cn1cnc(C(=O)Cc2nnn(C)n2)c1 ZINC000236091743 344296891 /nfs/dbraw/zinc/29/68/91/344296891.db2.gz GIOTVTGQFLBHFR-UHFFFAOYSA-N 0 0 206.209 -0.631 10 0 BBAERN Cn1cc(Cn2cc(N)ccc2=O)nn1 ZINC000236091790 582638685 /nfs/dbraw/zinc/63/86/85/582638685.db2.gz DNHDSRGCTBCMBR-UHFFFAOYSA-N 0 0 205.221 -0.393 10 0 BBAERN Cn1cc(Cn2ccc(=O)c(N)c2)nn1 ZINC000236091960 582638562 /nfs/dbraw/zinc/63/85/62/582638562.db2.gz CICOJVPXOHWTJM-UHFFFAOYSA-N 0 0 205.221 -0.393 10 0 BBAERN Cn1cc(Cn2cccc(N)c2=O)nn1 ZINC000236092404 582638959 /nfs/dbraw/zinc/63/89/59/582638959.db2.gz DQYVWNORVIAGIZ-UHFFFAOYSA-N 0 0 205.221 -0.393 10 0 BBAERN Cn1nnc(CN2CC[C@@H](CCO)C2)n1 ZINC000236093842 388376889 /nfs/dbraw/zinc/37/68/89/388376889.db2.gz ZBHJQMBEYTYVGS-QMMMGPOBSA-N 0 0 211.269 -0.586 10 0 BBAERN Cn1nnc(CN2CC[C@H](CCO)C2)n1 ZINC000236094170 388377328 /nfs/dbraw/zinc/37/73/28/388377328.db2.gz ZBHJQMBEYTYVGS-MRVPVSSYSA-N 0 0 211.269 -0.586 10 0 BBAERN Cn1cc(C(=O)Cc2cn(C)nn2)cn1 ZINC000236095116 344295904 /nfs/dbraw/zinc/29/59/04/344295904.db2.gz DWDZCYGAYWSTQA-UHFFFAOYSA-N 0 0 205.221 -0.026 10 0 BBAERN Cn1cnc(C(=O)NCC2CC(O)C2)c1 ZINC000236097179 325298799 /nfs/dbraw/zinc/29/87/99/325298799.db2.gz JYABGLLGVUUTEZ-UHFFFAOYSA-N 0 0 209.249 -0.079 10 0 BBAERN Cn1cnc2c1ccnc2S(N)(=O)=O ZINC000236099801 346191444 /nfs/dbraw/zinc/19/14/44/346191444.db2.gz TUTSFPFPTXDTDH-UHFFFAOYSA-N 0 0 212.234 -0.384 10 0 BBAERN Cn1nnc(Br)c1S(N)(=O)=O ZINC000236105356 344296910 /nfs/dbraw/zinc/29/69/10/344296910.db2.gz MMABXHXTEYSETF-UHFFFAOYSA-N 0 0 241.070 -0.775 10 0 BBAERN Cn1cc(CC(=O)[C@@H]2COCCO2)nn1 ZINC000236108323 350729601 /nfs/dbraw/zinc/72/96/01/350729601.db2.gz YNGWXTUPZFSUIV-VIFPVBQESA-N 0 0 211.221 -0.658 10 0 BBAERN Cn1cc([C@@H]2CCNc3nc(N)nn32)cn1 ZINC000236108613 582638767 /nfs/dbraw/zinc/63/87/67/582638767.db2.gz RYTHYBXTIMUEEK-ZETCQYMHSA-N 0 0 219.252 -0.001 10 0 BBAERN Cn1cc([C@@H]2CCNc3nnnn32)cn1 ZINC000236108667 582638986 /nfs/dbraw/zinc/63/89/86/582638986.db2.gz XRCMQWBSXQYJGW-ZETCQYMHSA-N 0 0 205.225 -0.188 10 0 BBAERN Cn1cc(CC(=O)[C@H]2COCCO2)nn1 ZINC000236109782 344297310 /nfs/dbraw/zinc/29/73/10/344297310.db2.gz YNGWXTUPZFSUIV-SECBINFHSA-N 0 0 211.221 -0.658 10 0 BBAERN Cn1cc(CC(=O)c2cncn2C)nn1 ZINC000236112412 344298905 /nfs/dbraw/zinc/29/89/05/344298905.db2.gz WRGXJQPZYKKWCQ-UHFFFAOYSA-N 0 0 205.221 -0.026 10 0 BBAERN Cn1cc([C@H]2CCNc3nc(N)nn32)cn1 ZINC000236113776 582639146 /nfs/dbraw/zinc/63/91/46/582639146.db2.gz RYTHYBXTIMUEEK-SSDOTTSWSA-N 0 0 219.252 -0.001 10 0 BBAERN Cn1cc([C@H]2CCNc3nnnn32)cn1 ZINC000236113812 582639213 /nfs/dbraw/zinc/63/92/13/582639213.db2.gz XRCMQWBSXQYJGW-SSDOTTSWSA-N 0 0 205.225 -0.188 10 0 BBAERN Cn1nnc(CC(=O)C2(O)CCCC2)n1 ZINC000236114902 346196937 /nfs/dbraw/zinc/19/69/37/346196937.db2.gz OXCJBUPQRYKQLD-UHFFFAOYSA-N 0 0 210.237 -0.373 10 0 BBAERN Cn1cc(C[C@@H](O)c2cnns2)nn1 ZINC000236117179 346196716 /nfs/dbraw/zinc/19/67/16/346196716.db2.gz ROYVNZPIGGZPCW-ZCFIWIBFSA-N 0 0 211.250 -0.057 10 0 BBAERN Cn1nnc(CC(=O)[C@@H]2CCCCO2)n1 ZINC000236118157 346196555 /nfs/dbraw/zinc/19/65/55/346196555.db2.gz AYERSPBJMIFAEW-QMMMGPOBSA-N 0 0 210.237 -0.109 10 0 BBAERN Cn1nnc(CC(=O)[C@@]2(C)CCCO2)n1 ZINC000236118868 346196715 /nfs/dbraw/zinc/19/67/15/346196715.db2.gz ODGCQXBJIZOXMT-SECBINFHSA-N 0 0 210.237 -0.109 10 0 BBAERN Cn1nnc(CC(=O)[C@H]2CCCCO2)n1 ZINC000236119065 346196940 /nfs/dbraw/zinc/19/69/40/346196940.db2.gz AYERSPBJMIFAEW-MRVPVSSYSA-N 0 0 210.237 -0.109 10 0 BBAERN Cn1nnc(CC(=O)[C@]2(C)CCCO2)n1 ZINC000236119525 346196782 /nfs/dbraw/zinc/19/67/82/346196782.db2.gz ODGCQXBJIZOXMT-VIFPVBQESA-N 0 0 210.237 -0.109 10 0 BBAERN Cn1nnc(CC(=O)c2ccnnc2)n1 ZINC000236121085 346193833 /nfs/dbraw/zinc/19/38/33/346193833.db2.gz ZXHGPSGGSUPVIA-UHFFFAOYSA-N 0 0 204.193 -0.575 10 0 BBAERN Cn1nnc(C[C@@H](O)c2cscn2)n1 ZINC000236127400 346193892 /nfs/dbraw/zinc/19/38/92/346193892.db2.gz OONUSHXEYQFBKJ-ZCFIWIBFSA-N 0 0 211.250 -0.057 10 0 BBAERN O=C([N-]C[C@@H]1COCC[NH2+]1)C(F)(F)F ZINC000236128348 346193938 /nfs/dbraw/zinc/19/39/38/346193938.db2.gz RFHGXGSYWKGBJS-RXMQYKEDSA-N 0 0 212.171 -0.347 10 0 BBAERN O=C([N-]C[C@H]1COCC[NH2+]1)C(F)(F)F ZINC000236128452 346194137 /nfs/dbraw/zinc/19/41/37/346194137.db2.gz RFHGXGSYWKGBJS-YFKPBYRVSA-N 0 0 212.171 -0.347 10 0 BBAERN Cn1nnc(Br)c1/C=C(/N)C(=O)[O-] ZINC000236144517 346197282 /nfs/dbraw/zinc/19/72/82/346197282.db2.gz PHGHDDCKIWSBEX-NSCUHMNNSA-N 0 0 247.052 -0.038 10 0 BBAERN Cn1nnc(C[C@H](O)c2cscn2)n1 ZINC000236145454 346197480 /nfs/dbraw/zinc/19/74/80/346197480.db2.gz OONUSHXEYQFBKJ-LURJTMIESA-N 0 0 211.250 -0.057 10 0 BBAERN Cn1nnc(Cn2cc(Cl)c(N)n2)n1 ZINC000236157292 582640149 /nfs/dbraw/zinc/64/01/49/582640149.db2.gz ZCTQPIKYHXSCMQ-UHFFFAOYSA-N 0 0 213.632 -0.310 10 0 BBAERN Cn1nnc(Cn2cc(N)ccc2=O)n1 ZINC000236157687 582639922 /nfs/dbraw/zinc/63/99/22/582639922.db2.gz OTZXTGSVPVIQHP-UHFFFAOYSA-N 0 0 206.209 -0.998 10 0 BBAERN Cn1nnc(Cn2ccc(=O)c(N)c2)n1 ZINC000236158285 582640138 /nfs/dbraw/zinc/64/01/38/582640138.db2.gz NUBVKWHOXFFKQI-UHFFFAOYSA-N 0 0 206.209 -0.998 10 0 BBAERN Cn1nnc(Cn2cccc(N)c2=O)n1 ZINC000236159946 582640250 /nfs/dbraw/zinc/64/02/50/582640250.db2.gz NRJCBOKNKVIKKB-UHFFFAOYSA-N 0 0 206.209 -0.998 10 0 BBAERN NC(=S)CN1CCCS(=O)(=O)CC1 ZINC000236178128 344307990 /nfs/dbraw/zinc/30/79/90/344307990.db2.gz WCJGTSOMPPALKM-UHFFFAOYSA-N 0 0 222.335 -0.607 10 0 BBAERN NNC(=S)N[C@@H]1CCO[C@@H]1C1CC1 ZINC000236189213 346204641 /nfs/dbraw/zinc/20/46/41/346204641.db2.gz VNFPPFWVNFFJEM-RNFRBKRXSA-N 0 0 201.295 -0.108 10 0 BBAERN NNC(=S)N[C@@H]1CCO[C@H]1C1CC1 ZINC000236189324 344313215 /nfs/dbraw/zinc/31/32/15/344313215.db2.gz VNFPPFWVNFFJEM-RQJHMYQMSA-N 0 0 201.295 -0.108 10 0 BBAERN NNC(=S)N[C@H]1CCO[C@@H]1C1CC1 ZINC000236189483 346204507 /nfs/dbraw/zinc/20/45/07/346204507.db2.gz VNFPPFWVNFFJEM-NKWVEPMBSA-N 0 0 201.295 -0.108 10 0 BBAERN NNC(=S)N[C@H]1CCO[C@H]1C1CC1 ZINC000236189580 346204477 /nfs/dbraw/zinc/20/44/77/346204477.db2.gz VNFPPFWVNFFJEM-BQBZGAKWSA-N 0 0 201.295 -0.108 10 0 BBAERN NC(=O)CNc1nc(Cl)ncc1N ZINC000236197008 344314812 /nfs/dbraw/zinc/31/48/12/344314812.db2.gz HCCSOPDSTOSVFY-UHFFFAOYSA-N 0 0 201.617 -0.391 10 0 BBAERN NC(=O)CNc1nc(N)c(F)cc1F ZINC000236197412 344314701 /nfs/dbraw/zinc/31/47/01/344314701.db2.gz QTRVZLZGAFMKIN-UHFFFAOYSA-N 0 0 202.164 -0.161 10 0 BBAERN NC(=S)c1ncccc1S(N)(=O)=O ZINC000236229726 346212615 /nfs/dbraw/zinc/21/26/15/346212615.db2.gz PVBOTLBUTYYKPA-UHFFFAOYSA-N 0 0 217.275 -0.637 10 0 BBAERN NC(=S)N1CCCS(=O)(=O)CC1 ZINC000236230321 346212847 /nfs/dbraw/zinc/21/28/47/346212847.db2.gz NKURRAORJMXTAP-UHFFFAOYSA-N 0 0 208.308 -0.650 10 0 BBAERN NC(=O)c1cc(OC2COC2)ncc1N ZINC000236231528 346213516 /nfs/dbraw/zinc/21/35/16/346213516.db2.gz RWEMTZCVPOCZQO-UHFFFAOYSA-N 0 0 209.205 -0.460 10 0 BBAERN NC(=O)c1cc2n(n1)C[C@H](CCO)CN2 ZINC000236251839 582643109 /nfs/dbraw/zinc/64/31/09/582643109.db2.gz RUUQHMLHNWXYRJ-ZCFIWIBFSA-N 0 0 210.237 -0.594 10 0 BBAERN NC(=O)c1cc2n(n1)C[C@@H](CCO)CN2 ZINC000236251908 582643361 /nfs/dbraw/zinc/64/33/61/582643361.db2.gz RUUQHMLHNWXYRJ-LURJTMIESA-N 0 0 210.237 -0.594 10 0 BBAERN NC(=O)c1nc2n(n1)[C@H](C(F)F)CCN2 ZINC000236257512 582643178 /nfs/dbraw/zinc/64/31/78/582643178.db2.gz VSSYPQUACSRTFZ-VKHMYHEASA-N 0 0 217.179 -0.001 10 0 BBAERN NC(=O)c1nc2n(n1)[C@@H](C(F)F)CCN2 ZINC000236257618 582642948 /nfs/dbraw/zinc/64/29/48/582642948.db2.gz VSSYPQUACSRTFZ-GSVOUGTGSA-N 0 0 217.179 -0.001 10 0 BBAERN NC(=O)c1cnn2c1NC[C@H](CCO)C2 ZINC000236273887 582644299 /nfs/dbraw/zinc/64/42/99/582644299.db2.gz BMAKRVICBCLIAI-LURJTMIESA-N 0 0 210.237 -0.594 10 0 BBAERN NC(=O)c1cnn2c1NC[C@@H](CCO)C2 ZINC000236273921 582644234 /nfs/dbraw/zinc/64/42/34/582644234.db2.gz BMAKRVICBCLIAI-ZCFIWIBFSA-N 0 0 210.237 -0.594 10 0 BBAERN NS(=O)(=O)Nc1cc(Cl)ncn1 ZINC000236285591 346220573 /nfs/dbraw/zinc/22/05/73/346220573.db2.gz SDBQRISZDGMRTJ-UHFFFAOYSA-N 0 0 208.630 -0.255 10 0 BBAERN NS(=O)(=O)c1n[nH]c(-c2cncs2)n1 ZINC000236285793 346221077 /nfs/dbraw/zinc/22/10/77/346221077.db2.gz GWLRBBVHEUOGMJ-UHFFFAOYSA-N 0 0 231.262 -0.424 10 0 BBAERN NC(=O)C[C@H](N)C(=O)NC1Cc2ccccc2C1 ZINC000236289988 488056824 /nfs/dbraw/zinc/05/68/24/488056824.db2.gz OSZADHUQJCZPQM-NSHDSACASA-N 0 0 247.298 -0.527 10 0 BBAERN NS(=O)(=O)C[C@@H]1CC(F)(F)C(=O)O1 ZINC000236299616 346223498 /nfs/dbraw/zinc/22/34/98/346223498.db2.gz OWGJJTJAQQEERB-VKHMYHEASA-N 0 0 215.177 -0.774 10 0 BBAERN NS(=O)(=O)C[C@H]1CC(F)(F)C(=O)O1 ZINC000236299789 346223507 /nfs/dbraw/zinc/22/35/07/346223507.db2.gz OWGJJTJAQQEERB-GSVOUGTGSA-N 0 0 215.177 -0.774 10 0 BBAERN NC(=O)C[C@@H](N)C(=O)NC1Cc2ccccc2C1 ZINC000236307194 488056688 /nfs/dbraw/zinc/05/66/88/488056688.db2.gz OSZADHUQJCZPQM-LLVKDONJSA-N 0 0 247.298 -0.527 10 0 BBAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCO[C@]2(CCOC2)C1 ZINC000236316894 346224796 /nfs/dbraw/zinc/22/47/96/346224796.db2.gz RCIVUUWIQBIQGL-NQMVMOMDSA-N 0 0 215.249 -0.016 10 0 BBAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCO[C@]2(CCOC2)C1 ZINC000236329231 346225849 /nfs/dbraw/zinc/22/58/49/346225849.db2.gz RCIVUUWIQBIQGL-QXFUBDJGSA-N 0 0 215.249 -0.016 10 0 BBAERN Nc1n[nH]cc1S(=O)(=O)C[C@@H]1CCCO1 ZINC000236338469 632921081 /nfs/dbraw/zinc/92/10/81/632921081.db2.gz DVDSOYMVHZPLEC-LURJTMIESA-N 0 0 231.277 -0.055 10 0 BBAERN Nc1n[nH]cc1S(=O)(=O)C[C@H]1CCCO1 ZINC000236338477 632920732 /nfs/dbraw/zinc/92/07/32/632920732.db2.gz DVDSOYMVHZPLEC-ZCFIWIBFSA-N 0 0 231.277 -0.055 10 0 BBAERN Nc1cn(C/C=C/Cl)c(=O)[nH]c1=O ZINC000236339878 346226109 /nfs/dbraw/zinc/22/61/09/346226109.db2.gz WYMAKUYMCLIRPD-OWOJBTEDSA-N 0 0 201.613 -0.129 10 0 BBAERN Nc1cc(N2CCS(=O)(=O)CC2)sn1 ZINC000236347840 344356191 /nfs/dbraw/zinc/35/61/91/344356191.db2.gz JAKNVNNLCRTBNO-UHFFFAOYSA-N 0 0 233.318 -0.040 10 0 BBAERN Nc1cc(N2C[C@@H](O)[C@H](O)C2)sn1 ZINC000236348630 344356045 /nfs/dbraw/zinc/35/60/45/344356045.db2.gz IRGQCVLXSYLYPV-RFZPGFLSSA-N 0 0 201.251 -0.733 10 0 BBAERN Nc1cc(N2C[C@H](O)[C@@H](O)C2)sn1 ZINC000236348759 344356276 /nfs/dbraw/zinc/35/62/76/344356276.db2.gz IRGQCVLXSYLYPV-WHFBIAKZSA-N 0 0 201.251 -0.733 10 0 BBAERN Nc1cc(N2C[C@@H](O)[C@@H](O)C2)sn1 ZINC000236348877 344355936 /nfs/dbraw/zinc/35/59/36/344355936.db2.gz IRGQCVLXSYLYPV-SYDPRGILSA-N 0 0 201.251 -0.733 10 0 BBAERN Nc1cn(COCC2CC2)c(=O)[nH]c1=O ZINC000236361688 643653795 /nfs/dbraw/zinc/65/37/95/643653795.db2.gz GXMBJOJPEVRGAT-UHFFFAOYSA-N 0 0 211.221 -0.497 10 0 BBAERN NC1N=NC(=S)N1Cc1ccncn1 ZINC000236364162 344357661 /nfs/dbraw/zinc/35/76/61/344357661.db2.gz BKFURUQLGPFGNL-UHFFFAOYSA-N 0 0 208.250 -0.013 10 0 BBAERN Nc1ncc(CN2C[C@@H](O)[C@H](O)C2)s1 ZINC000236371512 384408608 /nfs/dbraw/zinc/40/86/08/384408608.db2.gz OADLPHNWXHLTRF-RNFRBKRXSA-N 0 0 215.278 -0.737 10 0 BBAERN Nc1ncc(CN2C[C@H](O)[C@@H](O)C2)s1 ZINC000236371519 385113843 /nfs/dbraw/zinc/11/38/43/385113843.db2.gz OADLPHNWXHLTRF-BQBZGAKWSA-N 0 0 215.278 -0.737 10 0 BBAERN Nc1ncc(CN2C[C@@H](O)[C@@H](O)C2)s1 ZINC000236371529 385112787 /nfs/dbraw/zinc/11/27/87/385112787.db2.gz OADLPHNWXHLTRF-KNVOCYPGSA-N 0 0 215.278 -0.737 10 0 BBAERN Nc1nnc(N2CCS(=O)CC2)o1 ZINC000236376018 346231871 /nfs/dbraw/zinc/23/18/71/346231871.db2.gz OVFDAGYLODNYHL-UHFFFAOYSA-N 0 0 202.239 -0.780 10 0 BBAERN Nc1cnc(N2C[C@@H](O)[C@H](O)C2)s1 ZINC000236378910 346231516 /nfs/dbraw/zinc/23/15/16/346231516.db2.gz TVHPAHLPXPAMMK-RFZPGFLSSA-N 0 0 201.251 -0.733 10 0 BBAERN Nc1cnc(N2C[C@H](O)[C@@H](O)C2)s1 ZINC000236378973 346231797 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/nfs/dbraw/zinc/48/48/10/349484810.db2.gz YOOKACWZZSYOCN-ZETCQYMHSA-N 0 0 228.277 -0.531 10 0 BBAERN NS(=O)(=O)N1CC[C@H](c2cnoc2)C1 ZINC000616612091 349476565 /nfs/dbraw/zinc/47/65/65/349476565.db2.gz ZHDSDUMZFLIZGR-LURJTMIESA-N 0 0 217.250 -0.333 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2conn2)C1 ZINC000616612407 349514223 /nfs/dbraw/zinc/51/42/23/349514223.db2.gz ARSOHCCVDVTPON-RXMQYKEDSA-N 0 0 218.238 -0.938 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2cnco2)C1 ZINC000616612411 349514990 /nfs/dbraw/zinc/51/49/90/349514990.db2.gz AXTAKISFBXTLCZ-ZCFIWIBFSA-N 0 0 217.250 -0.333 10 0 BBAERN CS(=O)(=O)N1CC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616612432 411872603 /nfs/dbraw/zinc/87/26/03/411872603.db2.gz TXKZCKSQQGWCPV-ZCFIWIBFSA-N 0 0 230.293 -0.259 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2ncco2)C1 ZINC000616612455 344509976 /nfs/dbraw/zinc/50/99/76/344509976.db2.gz BFNPQCCMKASYNN-ZCFIWIBFSA-N 0 0 217.250 -0.333 10 0 BBAERN CS(=O)(=O)N1CC[C@@H](c2nnc[nH]2)C1 ZINC000616612512 349567229 /nfs/dbraw/zinc/56/72/29/349567229.db2.gz USQCURLCNDSWNX-ZCFIWIBFSA-N 0 0 216.266 -0.446 10 0 BBAERN CS(=O)(=O)N1CC[C@@H](c2c[nH]nc2N)C1 ZINC000616612548 411872090 /nfs/dbraw/zinc/87/20/90/411872090.db2.gz VKNOIUCLJBPCLK-ZCFIWIBFSA-N 0 0 230.293 -0.259 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](Nc2cc[nH]n2)C1 ZINC000616612602 412300606 /nfs/dbraw/zinc/30/06/06/412300606.db2.gz DGSLRZWNRSJNRQ-ZCFIWIBFSA-N 0 0 231.281 -0.901 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2ccno2)C1 ZINC000616612694 344511898 /nfs/dbraw/zinc/51/18/98/344511898.db2.gz FAPWIFFWGXLFDD-ZCFIWIBFSA-N 0 0 217.250 -0.333 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2cn[nH]c2)C1 ZINC000616612797 349591320 /nfs/dbraw/zinc/59/13/20/349591320.db2.gz GDSRHAZWBLNBQC-ZCFIWIBFSA-N 0 0 216.266 -0.598 10 0 BBAERN Nc1ccc([C@@H]2CCN(S(N)(=O)=O)C2)cn1 ZINC000616612818 411296863 /nfs/dbraw/zinc/29/68/63/411296863.db2.gz GIOMLCPBHORDQJ-MRVPVSSYSA-N 0 0 242.304 -0.343 10 0 BBAERN NS(=O)(=O)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000616612844 349595262 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CC(=O)N1CCCC[C@H]1S(N)(=O)=O ZINC000616615770 350850432 /nfs/dbraw/zinc/85/04/32/350850432.db2.gz AYIDRIVKSHLVEA-SSDOTTSWSA-N 0 0 206.267 -0.367 10 0 BBAERN NS(=O)(=O)[C@@H]1CCCCN1CCO ZINC000616615889 350851385 /nfs/dbraw/zinc/85/13/85/350851385.db2.gz DUBIQNMBWUAEOR-SSDOTTSWSA-N 0 0 208.283 -0.921 10 0 BBAERN NS(=O)(=O)N1CCCC[C@@H]1c1cn[nH]n1 ZINC000616615936 350852757 /nfs/dbraw/zinc/85/27/57/350852757.db2.gz YKFWKFWCJYTIFC-SSDOTTSWSA-N 0 0 231.281 -0.465 10 0 BBAERN CS(=O)(=O)[C@@H]1CCCCN1C(N)=O ZINC000616616014 350851373 /nfs/dbraw/zinc/85/13/73/350851373.db2.gz KXZHMXLACZQFLU-ZCFIWIBFSA-N 0 0 206.267 -0.078 10 0 BBAERN CS(=O)(=O)N1CCCC[C@H]1S(N)(=O)=O ZINC000616616076 350853367 /nfs/dbraw/zinc/85/33/67/350853367.db2.gz NVGMHVNVDMXTBA-ZCFIWIBFSA-N 0 0 242.322 -0.954 10 0 BBAERN CS(=O)(=O)[C@@H]1CCCCN1S(N)(=O)=O ZINC000616616199 350854665 /nfs/dbraw/zinc/85/46/65/350854665.db2.gz OMDZVVDGYKEVHI-ZCFIWIBFSA-N 0 0 242.322 -0.954 10 0 BBAERN Nc1n[nH]cc1[C@@H]1CCCCN1S(N)(=O)=O ZINC000616616321 411392819 /nfs/dbraw/zinc/39/28/19/411392819.db2.gz RPNJQQIRHVCNHV-ZETCQYMHSA-N 0 0 245.308 -0.278 10 0 BBAERN NS(=O)(=O)N1CCCC[C@H]1c1cnno1 ZINC000616616345 350854862 /nfs/dbraw/zinc/85/48/62/350854862.db2.gz SFPVAIIGJHACCP-LURJTMIESA-N 0 0 232.265 -0.200 10 0 BBAERN COC(=O)N1CCCC[C@H]1S(N)(=O)=O ZINC000616616370 350855126 /nfs/dbraw/zinc/85/51/26/350855126.db2.gz GWFLBQQGTHLTKW-ZCFIWIBFSA-N 0 0 222.266 -0.147 10 0 BBAERN NC(=O)N1CCCC[C@H]1S(N)(=O)=O ZINC000616616373 350855199 /nfs/dbraw/zinc/85/51/99/350855199.db2.gz SXOBOUDBKDQZFO-RXMQYKEDSA-N 0 0 207.255 -0.834 10 0 BBAERN CS(=O)(=O)[C@@H]1CCCCN1S(C)(=O)=O ZINC000616616454 350854814 /nfs/dbraw/zinc/85/48/14/350854814.db2.gz UTFRBQNGLAROHH-SSDOTTSWSA-N 0 0 241.334 -0.197 10 0 BBAERN NS(=O)(=O)N1CCCC[C@H]1c1cn[nH]n1 ZINC000616616542 350856023 /nfs/dbraw/zinc/85/60/23/350856023.db2.gz YKFWKFWCJYTIFC-ZETCQYMHSA-N 0 0 231.281 -0.465 10 0 BBAERN CS(=O)(=O)[C@@H]1CCCCN1CCO ZINC000616616709 350857543 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Cn1nncc1[C@H]1CC[C@@H](C(=O)[O-])[NH2+]C1 ZINC000757209770 582560075 /nfs/dbraw/zinc/56/00/75/582560075.db2.gz GJYOYHKVUDNHIN-BQBZGAKWSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@H]1CC[C@H](C(=O)[O-])[NH2+]C1 ZINC000757209780 582560286 /nfs/dbraw/zinc/56/02/86/582560286.db2.gz GJYOYHKVUDNHIN-NKWVEPMBSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@@H]1CC[C@H](C(=O)[O-])[NH2+]C1 ZINC000757209782 582559958 /nfs/dbraw/zinc/55/99/58/582559958.db2.gz GJYOYHKVUDNHIN-RNFRBKRXSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]C1 ZINC000757209783 582559892 /nfs/dbraw/zinc/55/98/92/582559892.db2.gz GJYOYHKVUDNHIN-RQJHMYQMSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@H]1C[NH2+]CC[C@@H]1C(=O)[O-] ZINC000757209869 582560120 /nfs/dbraw/zinc/56/01/20/582560120.db2.gz GPIOQHMAICXDJQ-BQBZGAKWSA-N 0 0 210.237 -0.407 10 0 BBAERN Cn1nncc1[C@@H]1C[NH2+]CC[C@@H]1C(=O)[O-] ZINC000757209874 586438504 /nfs/dbraw/zinc/43/85/04/586438504.db2.gz GPIOQHMAICXDJQ-NKWVEPMBSA-N 0 0 210.237 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/nfs/dbraw/zinc/44/05/85/586440585.db2.gz XAKSTFFBBKOSAG-POYBYMJQSA-N 0 0 210.237 -0.060 10 0 BBAERN Cn1nncc1[C@H]1[NH2+]CCC[C@H]1C(=O)[O-] ZINC000757215691 586440652 /nfs/dbraw/zinc/44/06/52/586440652.db2.gz XAKSTFFBBKOSAG-SVRRBLITSA-N 0 0 210.237 -0.060 10 0 BBAERN Cn1nncc1[C@H]1[NH2+]CCC[C@@H]1C(=O)[O-] ZINC000757215693 586440712 /nfs/dbraw/zinc/44/07/12/586440712.db2.gz XAKSTFFBBKOSAG-XPUUQOCRSA-N 0 0 210.237 -0.060 10 0 BBAERN Cn1nncc1[C@H]1CCC[NH2+][C@H]1C(=O)[O-] ZINC000757215728 586440768 /nfs/dbraw/zinc/44/07/68/586440768.db2.gz XOPVWMQTLKIYGK-HTRCEHHLSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@@H]1CCC[NH2+][C@H]1C(=O)[O-] ZINC000757215729 586440827 /nfs/dbraw/zinc/44/08/27/586440827.db2.gz XOPVWMQTLKIYGK-POYBYMJQSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@H]1CCC[NH2+][C@@H]1C(=O)[O-] ZINC000757215730 586440543 /nfs/dbraw/zinc/44/05/43/586440543.db2.gz XOPVWMQTLKIYGK-SVRRBLITSA-N 0 0 210.237 -0.265 10 0 BBAERN Cn1nncc1[C@@H]1CCC[NH2+][C@@H]1C(=O)[O-] ZINC000757215731 586440790 /nfs/dbraw/zinc/44/07/90/586440790.db2.gz XOPVWMQTLKIYGK-XPUUQOCRSA-N 0 0 210.237 -0.265 10 0 BBAERN NS(=O)(=O)C[C@H]1OC(=O)CC12CCOCC2 ZINC000757215981 586440615 /nfs/dbraw/zinc/44/06/15/586440615.db2.gz FTRIYWVVWFSJID-SSDOTTSWSA-N 0 0 249.288 -0.613 10 0 BBAERN NS(=O)(=O)C[C@@H]1OC(=O)CC12CCOCC2 ZINC000757215986 586440929 /nfs/dbraw/zinc/44/09/29/586440929.db2.gz FTRIYWVVWFSJID-ZETCQYMHSA-N 0 0 249.288 -0.613 10 0 BBAERN NS(=O)(=O)C[C@@H]1OC(=O)CC12CCC2 ZINC000757217957 586441691 /nfs/dbraw/zinc/44/16/91/586441691.db2.gz LOGAXNFLYZBSMT-LURJTMIESA-N 0 0 219.262 -0.239 10 0 BBAERN NS(=O)(=O)C[C@H]1OC(=O)CC12CCC2 ZINC000757217959 586441555 /nfs/dbraw/zinc/44/15/55/586441555.db2.gz LOGAXNFLYZBSMT-ZCFIWIBFSA-N 0 0 219.262 -0.239 10 0 BBAERN NS(=O)(=O)C[C@H]1OC(=O)C[C@]12CCCOC2 ZINC000757224647 586442720 /nfs/dbraw/zinc/44/27/20/586442720.db2.gz PWWRTYPBJFYGFS-APPZFPTMSA-N 0 0 249.288 -0.613 10 0 BBAERN NS(=O)(=O)C[C@@H]1OC(=O)C[C@]12CCCOC2 ZINC000757224648 586442781 /nfs/dbraw/zinc/44/27/81/586442781.db2.gz PWWRTYPBJFYGFS-CBAPKCEASA-N 0 0 249.288 -0.613 10 0 BBAERN NS(=O)(=O)C[C@@H]1OC(=O)C[C@@]12CCCOC2 ZINC000757224649 586442689 /nfs/dbraw/zinc/44/26/89/586442689.db2.gz PWWRTYPBJFYGFS-IONNQARKSA-N 0 0 249.288 -0.613 10 0 BBAERN NS(=O)(=O)C[C@H]1OC(=O)C[C@@]12CCCOC2 ZINC000757224650 586442670 /nfs/dbraw/zinc/44/26/70/586442670.db2.gz PWWRTYPBJFYGFS-VXNVDRBHSA-N 0 0 249.288 -0.613 10 0 BBAERN C[C@@H](O)[C@H](C)n1nnc2c1ncnc2N ZINC000757564184 586461105 /nfs/dbraw/zinc/46/11/05/586461105.db2.gz BRXVCKPGYQNVQR-CRCLSJGQSA-N 0 0 208.225 -0.255 10 0 BBAERN C[C@@H](O)[C@@H](C)n1nnc2c1ncnc2N ZINC000757564186 586461185 /nfs/dbraw/zinc/46/11/85/586461185.db2.gz BRXVCKPGYQNVQR-RFZPGFLSSA-N 0 0 208.225 -0.255 10 0 BBAERN C[C@H]([C@H](C)O)n1nnc2c1ncnc2N ZINC000757564187 586461229 /nfs/dbraw/zinc/46/12/29/586461229.db2.gz BRXVCKPGYQNVQR-UHNVWZDZSA-N 0 0 208.225 -0.255 10 0 BBAERN C[C@H](O)[C@H](C)n1nnc2c1ncnc2N ZINC000757564188 586461258 /nfs/dbraw/zinc/46/12/58/586461258.db2.gz BRXVCKPGYQNVQR-WHFBIAKZSA-N 0 0 208.225 -0.255 10 0 BBAERN COC(Cn1nnc2c1ncnc2N)OC ZINC000757564832 586461285 /nfs/dbraw/zinc/46/12/85/586461285.db2.gz GEJYEWIUGXVWSL-UHFFFAOYSA-N 0 0 224.224 -0.578 10 0 BBAERN Nc1ncnc2c1nnn2C[C@H](O)C1CC1 ZINC000757565763 586461607 /nfs/dbraw/zinc/46/16/07/586461607.db2.gz ICRUQIIUVYHYTO-LURJTMIESA-N 0 0 220.236 -0.426 10 0 BBAERN Nc1ncnc2c1nnn2C[C@@H](O)C1CC1 ZINC000757565775 586461773 /nfs/dbraw/zinc/46/17/73/586461773.db2.gz ICRUQIIUVYHYTO-ZCFIWIBFSA-N 0 0 220.236 -0.426 10 0 BBAERN C[C@H](O)Cn1nnc2c1nc[nH]c2=S ZINC000757566573 586461546 /nfs/dbraw/zinc/46/15/46/586461546.db2.gz GGCZCLKIVQTBCM-BYPYZUCNSA-N 0 0 211.250 -0.109 10 0 BBAERN C[C@@H](O)Cn1nnc2c1nc[nH]c2=S ZINC000757566593 586461496 /nfs/dbraw/zinc/46/14/96/586461496.db2.gz GGCZCLKIVQTBCM-SCSAIBSYSA-N 0 0 211.250 -0.109 10 0 BBAERN Cc1nn2c(c1-c1cnnn1C)C(=O)NCC2 ZINC000757567996 586336060 /nfs/dbraw/zinc/33/60/60/586336060.db2.gz 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ZINC000757568579 586339104 /nfs/dbraw/zinc/33/91/04/586339104.db2.gz QRGVQKQSZKGWFK-UHFFFAOYSA-N 0 0 220.236 -0.424 10 0 BBAERN OCC(CO)n1nnc2c1nc[nH]c2=S ZINC000757568797 586462211 /nfs/dbraw/zinc/46/22/11/586462211.db2.gz NOZXMUFRRYGUEL-UHFFFAOYSA-N 0 0 227.249 -0.964 10 0 BBAERN Nc1ncnc2c1nnn2CCCCCO ZINC000757568864 586356703 /nfs/dbraw/zinc/35/67/03/586356703.db2.gz RTYKWLJGVAAHHY-UHFFFAOYSA-N 0 0 222.252 -0.034 10 0 BBAERN C[C@@H](O)CCn1nnc2c1ncnc2N ZINC000757568975 586462144 /nfs/dbraw/zinc/46/21/44/586462144.db2.gz SMNLFEVQKXXXLI-RXMQYKEDSA-N 0 0 208.225 -0.426 10 0 BBAERN C[C@H](O)CCn1nnc2c1ncnc2N ZINC000757568979 586462020 /nfs/dbraw/zinc/46/20/20/586462020.db2.gz SMNLFEVQKXXXLI-YFKPBYRVSA-N 0 0 208.225 -0.426 10 0 BBAERN Cn1nc(C2=CCOCC2)cc1S(N)(=O)=O ZINC000757569020 586462639 /nfs/dbraw/zinc/46/26/39/586462639.db2.gz UWMHIQZPJFWEIZ-UHFFFAOYSA-N 0 0 243.288 -0.129 10 0 BBAERN OCCCn1nnc2c1nc[nH]c2=S ZINC000757569313 586462484 /nfs/dbraw/zinc/46/24/84/586462484.db2.gz SMLGDUZOXLLODI-UHFFFAOYSA-N 0 0 211.250 -0.108 10 0 BBAERN C[C@H](O)CCCn1nnc2c1ncnc2N ZINC000757569502 586364898 /nfs/dbraw/zinc/36/48/98/586364898.db2.gz SXFIMQYAIYEUNK-LURJTMIESA-N 0 0 222.252 -0.036 10 0 BBAERN C[C@@H](O)CCCn1nnc2c1ncnc2N ZINC000757569507 586365173 /nfs/dbraw/zinc/36/51/73/586365173.db2.gz SXFIMQYAIYEUNK-ZCFIWIBFSA-N 0 0 222.252 -0.036 10 0 BBAERN COCCCn1nnc2c1ncnc2N ZINC000757569550 586366871 /nfs/dbraw/zinc/36/68/71/586366871.db2.gz TXIDUGLQGDZUBB-UHFFFAOYSA-N 0 0 208.225 -0.160 10 0 BBAERN Nc1ncnc2c1nnn2C[C@@H]1CCCO1 ZINC000757570318 586462758 /nfs/dbraw/zinc/46/27/58/586462758.db2.gz WRHRQIATYDJHMM-LURJTMIESA-N 0 0 220.236 -0.018 10 0 BBAERN Nc1ncnc2c1nnn2C[C@H]1CCCO1 ZINC000757570324 586462578 /nfs/dbraw/zinc/46/25/78/586462578.db2.gz WRHRQIATYDJHMM-ZCFIWIBFSA-N 0 0 220.236 -0.018 10 0 BBAERN CC[C@H](CO)n1nnc2c1ncnc2N ZINC000757570328 586462511 /nfs/dbraw/zinc/46/25/11/586462511.db2.gz WRKIFDUEWYRUBH-RXMQYKEDSA-N 0 0 208.225 -0.253 10 0 BBAERN CC(C)(CO)Cn1nnc2c1ncnc2N ZINC000757570822 586462567 /nfs/dbraw/zinc/46/25/67/586462567.db2.gz YXGUACQUCLOKAO-UHFFFAOYSA-N 0 0 222.252 -0.178 10 0 BBAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2nonc2C)C1 ZINC000794192114 586034650 /nfs/dbraw/zinc/03/46/50/586034650.db2.gz XEURGNCONIFUMB-JGVFFNPUSA-N 0 0 241.247 -0.400 10 0 BBAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2nonc2C)C1 ZINC000794230169 586035693 /nfs/dbraw/zinc/03/56/93/586035693.db2.gz XEURGNCONIFUMB-YUMQZZPRSA-N 0 0 241.247 -0.400 10 0 BBAERN COC(=O)N[C@@H](C(=O)N1CC=C(N)N1)C(C)C ZINC000829832059 587521344 /nfs/dbraw/zinc/52/13/44/587521344.db2.gz YJCJPUWEARDVJN-MRVPVSSYSA-N 0 0 242.279 -0.486 10 0 BBAERN CC(C)[C@H]1OCCC[C@H]1C(=O)NC(CO)CO ZINC000886051591 592139985 /nfs/dbraw/zinc/13/99/85/592139985.db2.gz JDCVZXHONPDGQV-GHMZBOCLSA-N 0 0 245.319 -0.093 10 0 BBAERN CC(C)[C@@H]1OCCC[C@H]1C(=O)NC(CO)CO ZINC000886051592 592140415 /nfs/dbraw/zinc/14/04/15/592140415.db2.gz JDCVZXHONPDGQV-MNOVXSKESA-N 0 0 245.319 -0.093 10 0 BBAERN CC(C)[C@H]1OCCC[C@@H]1C(=O)NC(CO)CO ZINC000886051593 592139947 /nfs/dbraw/zinc/13/99/47/592139947.db2.gz JDCVZXHONPDGQV-WDEREUQCSA-N 0 0 245.319 -0.093 10 0 BBAERN COC[C@@H](C)C(=O)Nc1ccn(C)c(=O)n1 ZINC000892310358 582835891 /nfs/dbraw/zinc/83/58/91/582835891.db2.gz HUTLNSSNKLJZBU-SSDOTTSWSA-N 0 0 225.248 -0.165 10 0 BBAERN COC[C@H](C)C(=O)Nc1ccn(C)c(=O)n1 ZINC000892310359 582835790 /nfs/dbraw/zinc/83/57/90/582835790.db2.gz HUTLNSSNKLJZBU-ZETCQYMHSA-N 0 0 225.248 -0.165 10 0 BBAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCOCCN1 ZINC000893915424 583245855 /nfs/dbraw/zinc/24/58/55/583245855.db2.gz BOIOADNXNAEHAS-BDAKNGLRSA-N 0 0 229.280 -0.290 10 0 BBAERN C[C@@H]1OCC[C@H]1NC(=O)N1CCOCCN1 ZINC000893915442 583245736 /nfs/dbraw/zinc/24/57/36/583245736.db2.gz BOIOADNXNAEHAS-DTWKUNHWSA-N 0 0 229.280 -0.290 10 0 BBAERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCOCCN1 ZINC000893915444 583245759 /nfs/dbraw/zinc/24/57/59/583245759.db2.gz BOIOADNXNAEHAS-IUCAKERBSA-N 0 0 229.280 -0.290 10 0 BBAERN 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