smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C1C2CC3CC1CC(C2)C3=S 306819885 534461226 /nfs/dbraw/zinc/46/12/26/534461226.db2.gz LVVQKPHWFUITGA-UHFFFAOYSA-N 0 0 196.340 2.792 10 10 AFCERN CCN1CC=Cc2cc(OC)ccc21 5139657 535443290 /nfs/dbraw/zinc/44/32/90/535443290.db2.gz ZCQFQIMBLGRKHC-UHFFFAOYSA-N 0 0 189.258 2.548 10 10 AFCERN COc1ccc(N2CCCCC2)cc1 34278767 536669806 /nfs/dbraw/zinc/66/98/06/536669806.db2.gz PEBHYIWLEXUDPC-UHFFFAOYSA-N 0 0 191.274 2.686 10 10 AFCERN CSC1[C@H](N=[N+]=[N-])CC[C@H]1N=[N+]=[N-] 34501583 572088711 /nfs/dbraw/zinc/08/87/11/572088711.db2.gz YEULEXGCZZWXAA-RFZPGFLSSA-N 0 0 198.255 2.870 10 10 AFCERN CC(C)(C)[C@H]([NH3+])c1cccc(F)c1[O-] 238175519 573900170 /nfs/dbraw/zinc/90/01/70/573900170.db2.gz XTDADECVFAHHGG-SNVBAGLBSA-N 0 0 197.253 2.577 10 10 AFCERN CCCc1c(O)c(O)cc2cc[nH]c12 238271618 573084018 /nfs/dbraw/zinc/08/40/18/573084018.db2.gz LQBMXJLBJKULQX-UHFFFAOYSA-N 0 0 191.230 2.532 10 10 AFCERN CCCc1c(O)c(O)cc2[nH]ccc12 238271580 573087049 /nfs/dbraw/zinc/08/70/49/573087049.db2.gz PLNJERDBRVLEFP-UHFFFAOYSA-N 0 0 191.230 2.532 10 10 AFCERN CC1(C)CNc2ccccc2NC1 82529406 573093998 /nfs/dbraw/zinc/09/39/98/573093998.db2.gz AGVGAAJKMNVTLM-UHFFFAOYSA-N 0 0 176.263 2.550 10 10 AFCERN CC[C@@H]1Nc2ccccc2N[C@H]1C 238278741 573100553 /nfs/dbraw/zinc/10/05/53/573100553.db2.gz FWMFFSHFMPNNHC-IUCAKERBSA-N 0 0 176.263 2.691 10 10 AFCERN Cc1ccc(O)c(O)c1C(C)(C)C 115125209 573162835 /nfs/dbraw/zinc/16/28/35/573162835.db2.gz VRASOXKCDICCAO-UHFFFAOYSA-N 0 0 180.247 2.704 10 10 AFCERN Oc1ccc(C2CCCC2)cc1O 115764927 573219384 /nfs/dbraw/zinc/21/93/84/573219384.db2.gz SPMSEAVSRKLXQR-UHFFFAOYSA-N 0 0 178.231 2.755 10 10 AFCERN CCN(C)c1cc(C)c(OC)c(C)c1 259045931 573245837 /nfs/dbraw/zinc/24/58/37/573245837.db2.gz JNPYTMBAVMZEBO-UHFFFAOYSA-N 0 0 193.290 2.768 10 10 AFCERN CC[C@H]1Nc2ccccc2N[C@H]1C 238318821 573255675 /nfs/dbraw/zinc/25/56/75/573255675.db2.gz FWMFFSHFMPNNHC-DTWKUNHWSA-N 0 0 176.263 2.691 10 10 AFCERN CC[C@H]1CCNc2ccccc2N1 116321782 573257858 /nfs/dbraw/zinc/25/78/58/573257858.db2.gz SJRMHANXHUDXAN-VIFPVBQESA-N 0 0 176.263 2.693 10 10 AFCERN CC(C)(C)C(=O)C(=O)CC1CCCC1 258617159 573269238 /nfs/dbraw/zinc/26/92/38/573269238.db2.gz PWOWWUVHDCYQLC-UHFFFAOYSA-N 0 0 196.290 2.751 10 10 AFCERN CCN(C)c1cc(C)c(OC)cc1C 259076801 573306272 /nfs/dbraw/zinc/30/62/72/573306272.db2.gz MFKPYYHLIVHIBU-UHFFFAOYSA-N 0 0 193.290 2.768 10 10 AFCERN [N-]=[N+]=NC1CCC(N=[N+]=[N-])CC1 223057191 573373403 /nfs/dbraw/zinc/37/34/03/573373403.db2.gz MTCGQVYLUOVKOQ-UHFFFAOYSA-N 0 0 166.188 2.918 10 10 AFCERN CC[C@H](C)COCc1ccc(N)cc1 50423252 573419089 /nfs/dbraw/zinc/41/90/89/573419089.db2.gz SECTXWVJBXIJFS-JTQLQIEISA-N 0 0 193.290 2.832 10 10 AFCERN Cc1ccc(-c2ccco2)n1C 41167639 571978013 /nfs/dbraw/zinc/97/80/13/571978013.db2.gz IJZBXYMMWHWDDG-UHFFFAOYSA-N 0 0 161.204 2.594 10 10 AFCERN CC[C@H](N=[N+]=[N-])C(=O)[C@@H](CC)N=[N+]=[N-] 238293341 572532850 /nfs/dbraw/zinc/53/28/50/572532850.db2.gz AEWMQAHXZQNYAO-OLQVQODUSA-N 0 0 196.214 2.733 10 10 AFCERN C[C@H]1CCC[C@@H](c2ccccc2O)[NH2+]1 258058360 573530638 /nfs/dbraw/zinc/53/06/38/573530638.db2.gz SIZISLFGZTZGJP-ONGXEEELSA-N 0 0 191.274 2.595 10 10 AFCERN CC(C)=Cc1ccc(C)c(O)c1O 223843345 572998946 /nfs/dbraw/zinc/99/89/46/572998946.db2.gz UOEXXTNYQFCAKQ-UHFFFAOYSA-N 0 0 178.231 2.829 10 10 AFCERN CC[C@H](C)Nc1c(N)cccc1F 88134789 573081328 /nfs/dbraw/zinc/08/13/28/573081328.db2.gz HRGLVHPOLPIHSG-ZETCQYMHSA-N 0 0 182.242 2.618 10 10 AFCERN CC[C@@H](C)Nc1c(N)cccc1F 88134787 573081229 /nfs/dbraw/zinc/08/12/29/573081229.db2.gz HRGLVHPOLPIHSG-SSDOTTSWSA-N 0 0 182.242 2.618 10 10 AFCERN COC1C[C@H](N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C1 238382414 573410286 /nfs/dbraw/zinc/41/02/86/573410286.db2.gz FKGZVHUHIUCLKZ-PHDIDXHHSA-N 0 0 196.214 2.543 10 10 AFCERN CC[C@@H](C)COCc1ccc(N)cc1 50423250 573421419 /nfs/dbraw/zinc/42/14/19/573421419.db2.gz SECTXWVJBXIJFS-SNVBAGLBSA-N 0 0 193.290 2.832 10 10 AFCERN Nc1ccc(C[C@H]2CCSC2)cc1 257821884 573514624 /nfs/dbraw/zinc/51/46/24/573514624.db2.gz GBUOWRVVOXNYRD-SNVBAGLBSA-N 0 0 193.315 2.564 10 10 AFCERN Cc1cc(O)c(O)c2c1CCC[C@H]2C 238426050 573524149 /nfs/dbraw/zinc/52/41/49/573524149.db2.gz CDJRHOMMXNOPCI-SSDOTTSWSA-N 0 0 192.258 2.846 10 10 AFCERN C[C@H]1C[C@@H](C)c2ccc(O)c(O)c21 238450527 573615848 /nfs/dbraw/zinc/61/58/48/573615848.db2.gz BYMOTEQUZHGRPO-RQJHMYQMSA-N 0 0 178.231 2.709 10 10 AFCERN Cc1cscc1-c1csc(N)n1 96378831 573616264 /nfs/dbraw/zinc/61/62/64/573616264.db2.gz BFMSATYTPYMBNT-UHFFFAOYSA-N 0 0 196.300 2.762 10 10 AFCERN Oc1ccc([C@H]2CC=CCC2)cc1O 75579739 573628130 /nfs/dbraw/zinc/62/81/30/573628130.db2.gz JPGZOPGLWFBXOR-VIFPVBQESA-N 0 0 190.242 2.922 10 10 AFCERN C[C@H](N=[N+]=[N-])C(=O)c1ccccc1F 238458693 573653589 /nfs/dbraw/zinc/65/35/89/573653589.db2.gz ZISZSGZPSATOEE-LURJTMIESA-N 0 0 193.181 2.707 10 10 AFCERN Cc1cccc(N)c1NC1CCCC1 107834394 573662741 /nfs/dbraw/zinc/66/27/41/573662741.db2.gz MSFKEKZXZHUTDY-UHFFFAOYSA-N 0 0 190.290 2.932 10 10 AFCERN CC[C@@H](C)[C@@H]1CNc2ccccc2N1 83823983 573665670 /nfs/dbraw/zinc/66/56/70/573665670.db2.gz MDIYIAUXENMVQO-SKDRFNHKSA-N 0 0 190.290 2.939 10 10 AFCERN CCc1ccc(C(=O)CN=[N+]=[N-])s1 130734238 573691084 /nfs/dbraw/zinc/69/10/84/573691084.db2.gz HDQWTOSTZKJQLB-UHFFFAOYSA-N 0 0 195.247 2.804 10 10 AFCERN Cc1ccc(C(C)C)c(O)c1[C@@H](C)[NH3+] 75845445 573704118 /nfs/dbraw/zinc/70/41/18/573704118.db2.gz KNJFPFRZPWHWBL-SECBINFHSA-N 0 0 193.290 2.844 10 10 AFCERN CC(C)(C)c1cc([O-])c(C=O)s1 108296870 573738543 /nfs/dbraw/zinc/73/85/43/573738543.db2.gz XECPQOGPVDLMGR-UHFFFAOYSA-N 0 0 184.260 2.564 10 10 AFCERN C[C@H]1C[C@@H](C)c2cc(O)c(O)cc21 238496648 573750667 /nfs/dbraw/zinc/75/06/67/573750667.db2.gz YCPXTZZIDPVKJJ-KNVOCYPGSA-N 0 0 178.231 2.709 10 10 AFCERN Nc1ccccc1N[C@@H]1CC=CCC1 84066381 573763898 /nfs/dbraw/zinc/76/38/98/573763898.db2.gz BCBSKHPIFKPGIE-SNVBAGLBSA-N 0 0 188.274 2.789 10 10 AFCERN Nc1ccc(N[C@H]2CC=CCC2)cc1 84066312 573763908 /nfs/dbraw/zinc/76/39/08/573763908.db2.gz NEFHKLLAYOCERI-NSHDSACASA-N 0 0 188.274 2.789 10 10 AFCERN C=Cc1ccc(N(C)CC)cc1 87198256 573824515 /nfs/dbraw/zinc/82/45/15/573824515.db2.gz VUHLGLSXBNDZES-UHFFFAOYSA-N 0 0 161.248 2.786 10 10 AFCERN Cc1ccnc(Nc2ccc(N)cc2)c1 43561358 573849054 /nfs/dbraw/zinc/84/90/54/573849054.db2.gz DETKJUQJYAVWSD-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN Nc1ccc(CCC2CC2)cc1 101247009 573853103 /nfs/dbraw/zinc/85/31/03/573853103.db2.gz QHOYHZCFWKWVSY-UHFFFAOYSA-N 0 0 161.248 2.611 10 10 AFCERN Cc1c(C)c(Cl)c(C)c(O)c1O 238541934 573854584 /nfs/dbraw/zinc/85/45/84/573854584.db2.gz OWHFRDRPWWYAQS-UHFFFAOYSA-N 0 0 186.638 2.676 10 10 AFCERN c1ccc2c(c1)NC[C@@H]1CCC[C@@H]1N2 87261564 573857721 /nfs/dbraw/zinc/85/77/21/573857721.db2.gz JVUVBPRUTYTTTE-UWVGGRQHSA-N 0 0 188.274 2.693 10 10 AFCERN CCCC1CNc2ccccc2NC1 87262490 573858020 /nfs/dbraw/zinc/85/80/20/573858020.db2.gz QXTVTCFITKEWHT-UHFFFAOYSA-N 0 0 190.290 2.940 10 10 AFCERN c1ccc2c(c1)NC[C@@H]1CCC[C@H]1N2 87261566 573858359 /nfs/dbraw/zinc/85/83/59/573858359.db2.gz JVUVBPRUTYTTTE-VHSXEESVSA-N 0 0 188.274 2.693 10 10 AFCERN c1ccc2c(c1)NC[C@H]1CCC[C@H]1N2 87261567 573861021 /nfs/dbraw/zinc/86/10/21/573861021.db2.gz JVUVBPRUTYTTTE-NXEZZACHSA-N 0 0 188.274 2.693 10 10 AFCERN CC(C)C1CNc2ccccc2NC1 87262531 573861543 /nfs/dbraw/zinc/86/15/43/573861543.db2.gz FAQSXMOEKXWKSZ-UHFFFAOYSA-N 0 0 190.290 2.796 10 10 AFCERN CC(C)(C)[C@H]([NH3+])c1c([O-])cccc1F 238171645 573864460 /nfs/dbraw/zinc/86/44/60/573864460.db2.gz QRWSHMJNRUNURF-SNVBAGLBSA-N 0 0 197.253 2.577 10 10 AFCERN Cc1cc(O)c([C@@H]([NH3+])C(C)C)cc1C 238170072 573864531 /nfs/dbraw/zinc/86/45/31/573864531.db2.gz HZKHDLGRXRQCHD-LBPRGKRZSA-N 0 0 193.290 2.665 10 10 AFCERN [N-]=[N+]=NC1=CC(=N)OC12CCCCC2 238563570 573893402 /nfs/dbraw/zinc/89/34/02/573893402.db2.gz MYNIGZNVJUEONG-UHFFFAOYSA-N 0 0 192.222 2.891 10 10 AFCERN CC1=N[C@@H](c2ccccc2O)SC1 238192568 573904185 /nfs/dbraw/zinc/90/41/85/573904185.db2.gz NXZMTGBYUJUDKV-SNVBAGLBSA-N 0 0 193.271 2.599 10 10 AFCERN CC1=C(C)Cc2c(ccc(O)c2O)C1 238199517 573930314 /nfs/dbraw/zinc/93/03/14/573930314.db2.gz WUNDXMMPMLRRMT-UHFFFAOYSA-N 0 0 190.242 2.533 10 10 AFCERN CC1=C(C)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-] 238202661 573945797 /nfs/dbraw/zinc/94/57/97/573945797.db2.gz CUCRFERNRDOPEE-OLQVQODUSA-N 0 0 164.172 2.694 10 10 AFCERN CC1=C(C)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-] 238202673 573945849 /nfs/dbraw/zinc/94/58/49/573945849.db2.gz CUCRFERNRDOPEE-WDSKDSINSA-N 0 0 164.172 2.694 10 10 AFCERN CC(C)C(=S)[C@H](O)c1ccccc1 238205523 573946844 /nfs/dbraw/zinc/94/68/44/573946844.db2.gz UMWWDNSMIIWGSB-SNVBAGLBSA-N 0 0 194.299 2.746 10 10 AFCERN CC(C)[C@H](C)c1cccc(O)c1O 238225446 573983442 /nfs/dbraw/zinc/98/34/42/573983442.db2.gz NOMQPZMUICSYBP-QMMMGPOBSA-N 0 0 180.247 2.857 10 10 AFCERN CC(C)c1ccc(O)c([C@@H]2CC[NH2+]2)c1 104461721 573989264 /nfs/dbraw/zinc/98/92/64/573989264.db2.gz HRHCEPRGRIKIGP-NSHDSACASA-N 0 0 191.274 2.550 10 10 AFCERN CCC[C@@H]([NH3+])c1cc(F)c(C)cc1O 104508604 574018350 /nfs/dbraw/zinc/01/83/50/574018350.db2.gz RXJGTQUSWUJFMS-SNVBAGLBSA-N 0 0 197.253 2.640 10 10 AFCERN Cn1ccc2ccc(-c3cn[nH]c3)cc21 1240240759 764841193 /nfs/dbraw/zinc/84/11/93/764841193.db2.gz AJRZUPCIXRTUTC-UHFFFAOYSA-N 0 0 197.241 2.568 10 10 AFCERN Cn1ccc2c(-c3cn[nH]c3)cccc21 1240242797 764846659 /nfs/dbraw/zinc/84/66/59/764846659.db2.gz ZONMTCTXNNPOAJ-UHFFFAOYSA-N 0 0 197.241 2.568 10 10 AFCERN Oc1ccc2c(c1O)Cc1ccccc1-2 897201 560179110 /nfs/dbraw/zinc/17/91/10/560179110.db2.gz ZQLOWXRDVDYRGA-UHFFFAOYSA-N 0 0 198.221 2.669 10 10 in-vitro AFCERN Oc1ccc2c(c1O)-c1ccccc1C2 897179 560179139 /nfs/dbraw/zinc/17/91/39/560179139.db2.gz OOGFPMKHMOAMMY-UHFFFAOYSA-N 0 0 198.221 2.669 10 10 in-vitro AFCERN Cc1cccc2ccc(O)c(O)c12 4655003 560199388 /nfs/dbraw/zinc/19/93/88/560199388.db2.gz KYYXBLAPBDWXFX-UHFFFAOYSA-N 0 0 174.199 2.559 10 10 in-vitro AFCERN CC(C)Oc1ccc(N(C)C)cc1 83230976 1169112876 /nfs/dbraw/zinc/11/28/76/1169112876.db2.gz WSLBQJKORGOMLH-UHFFFAOYSA-N 0 0 179.263 2.540 10 10 AFCERN C=Cc1ccc(N2CCCC2)cc1 113121707 1169147825 /nfs/dbraw/zinc/14/78/25/1169147825.db2.gz KLDKKSTXSKAFBE-UHFFFAOYSA-N 0 0 173.259 2.930 10 10 AFCERN CC(=O)c1cccc(CN=[N+]=[N-])c1 201906247 1169306105 /nfs/dbraw/zinc/30/61/05/1169306105.db2.gz PPJXFOOCUKFTMD-UHFFFAOYSA-N 0 0 175.191 2.700 10 10 AFCERN Cc1ncccc1Nc1ccc(N)cc1 715229870 1169736135 /nfs/dbraw/zinc/73/61/35/1169736135.db2.gz XKAVCQJQIXYMHU-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN CC[NH2+][C@H](C)c1ccc(Cl)cc1[O-] 1261374343 1170111617 /nfs/dbraw/zinc/11/16/17/1170111617.db2.gz GSVOOFOLUBUZOD-SSDOTTSWSA-N 0 0 199.681 2.716 10 10 AFCERN CC[NH2+][C@@H](C)c1ccc(Cl)cc1[O-] 1261374344 1170113373 /nfs/dbraw/zinc/11/33/73/1170113373.db2.gz GSVOOFOLUBUZOD-ZETCQYMHSA-N 0 0 199.681 2.716 10 10 AFCERN c1cc(Sc2nccs2)ccn1 1642484082 1170868911 /nfs/dbraw/zinc/86/89/11/1170868911.db2.gz XUKYWZMSWJBGNV-UHFFFAOYSA-N 0 0 194.284 2.689 10 10 AFCERN Cc1coc(Sc2nccs2)n1 1650963191 1170888323 /nfs/dbraw/zinc/88/83/23/1170888323.db2.gz XBEAJCACKGTYQZ-UHFFFAOYSA-N 0 0 198.272 2.591 10 10 AFCERN O=C1CSC=C1c1ccncc1 334508 571691712 /nfs/dbraw/zinc/69/17/12/571691712.db2.gz OBSLSYAXCBPQCK-UHFFFAOYSA-N 0 0 177.228 2.516 10 10 AFCERN CC(C)(F)CCOc1ccc(N)cc1 214043909 571706339 /nfs/dbraw/zinc/70/63/39/571706339.db2.gz IQFZQCUDOOQWHC-UHFFFAOYSA-N 0 0 197.253 2.786 10 10 AFCERN CC[C@H]1C[C@@H]1Nc1c(C)cccc1N 234134740 571714309 /nfs/dbraw/zinc/71/43/09/571714309.db2.gz OWEIXLIOEVSPQF-ONGXEEELSA-N 0 0 190.290 2.788 10 10 AFCERN Oc1c(Cl)cc2c(c1O)CCCC2 214132878 571720470 /nfs/dbraw/zinc/72/04/70/571720470.db2.gz OMWRBIPPTCFLNI-UHFFFAOYSA-N 0 0 198.649 2.630 10 10 AFCERN Oc1cc2c(c(Cl)c1O)CCCC2 214132960 571721151 /nfs/dbraw/zinc/72/11/51/571721151.db2.gz FNPSXSZVTRTZIK-UHFFFAOYSA-N 0 0 198.649 2.630 10 10 AFCERN N=Nc1c[nH]c2ccccc12 24410425 571731960 /nfs/dbraw/zinc/73/19/60/571731960.db2.gz DYIUNBWZEFCTTL-UHFFFAOYSA-N 0 0 145.165 2.830 10 10 AFCERN Cc1cc(C)c([C@H](C)[NH3+])c([O-])c1Cl 214202575 571732945 /nfs/dbraw/zinc/73/29/45/571732945.db2.gz XWGZOMMSDSLTJQ-ZETCQYMHSA-N 0 0 199.681 2.682 10 10 AFCERN Cc1cc(C)c([C@@H](C)[NH3+])c([O-])c1Cl 214202520 571733357 /nfs/dbraw/zinc/73/33/57/571733357.db2.gz XWGZOMMSDSLTJQ-SSDOTTSWSA-N 0 0 199.681 2.682 10 10 AFCERN CN(C)/C=C\C(=S)c1cccs1 12368742 571741429 /nfs/dbraw/zinc/74/14/29/571741429.db2.gz MBSHHNIEQIPWMI-WAYWQWQTSA-N 0 0 197.328 2.541 10 10 AFCERN CCCCC(O)(CN=[N+]=[N-])CN=[N+]=[N-] 39117655 571784375 /nfs/dbraw/zinc/78/43/75/571784375.db2.gz XGZIJNXXAMMMGB-UHFFFAOYSA-N 0 0 198.230 2.528 10 10 AFCERN [N-]=[N+]=NCCCC(=O)c1ccccc1 75483888 571821143 /nfs/dbraw/zinc/82/11/43/571821143.db2.gz ANHVCCDCYXVHNY-UHFFFAOYSA-N 0 0 189.218 2.960 10 10 AFCERN [N-]=[N+]=NCCC(=O)c1ccccc1 75457331 571821953 /nfs/dbraw/zinc/82/19/53/571821953.db2.gz SJLARCVMQORPSW-UHFFFAOYSA-N 0 0 175.191 2.570 10 10 AFCERN C=C(N=[N+]=[N-])c1ccccc1 5369766 571837901 /nfs/dbraw/zinc/83/79/01/571837901.db2.gz CAUJWSPJKGGYDW-UHFFFAOYSA-N 0 0 145.165 2.968 10 10 AFCERN [N-]=[N+]=N[C@@H]1CCCC[C@H]1N=[N+]=[N-] 38220413 571836434 /nfs/dbraw/zinc/83/64/34/571836434.db2.gz VVOKGDAKFPYWTN-PHDIDXHHSA-N 0 0 166.188 2.918 10 10 AFCERN CC(C)=Cc1cccc(O)c1O 38292572 571842515 /nfs/dbraw/zinc/84/25/15/571842515.db2.gz PLSMJPHVSIUHKS-UHFFFAOYSA-N 0 0 164.204 2.521 10 10 AFCERN CC[C@@H]1C[C@H]1Nc1c(C)cccc1N 233911779 571843686 /nfs/dbraw/zinc/84/36/86/571843686.db2.gz OWEIXLIOEVSPQF-MWLCHTKSSA-N 0 0 190.290 2.788 10 10 AFCERN CC[C@@H]1C[C@@H]1Nc1c(C)cccc1N 233916307 571845354 /nfs/dbraw/zinc/84/53/54/571845354.db2.gz OWEIXLIOEVSPQF-KOLCDFICSA-N 0 0 190.290 2.788 10 10 AFCERN S=C1SCc2ccccc21 38415980 571845739 /nfs/dbraw/zinc/84/57/39/571845739.db2.gz SUCYJIRIQQTBRB-UHFFFAOYSA-N 0 0 166.270 2.609 10 10 AFCERN Nc1ccc(CCc2ccco2)cc1 38416350 571846899 /nfs/dbraw/zinc/84/68/99/571846899.db2.gz OOPHCGYQLMSUJS-UHFFFAOYSA-N 0 0 187.242 2.647 10 10 AFCERN [N-]=[N+]=N[C@@H]1C=C[C@H](N=[N+]=[N-])CC1 38875369 571859843 /nfs/dbraw/zinc/85/98/43/571859843.db2.gz QUKBNTPDVYGMAP-OLQVQODUSA-N 0 0 164.172 2.694 10 10 AFCERN [N-]=[N+]=N[C@H]1C=CCC[C@H]1N=[N+]=[N-] 38875370 571860097 /nfs/dbraw/zinc/86/00/97/571860097.db2.gz OXTVQMCHYGDKKB-NTSWFWBYSA-N 0 0 164.172 2.694 10 10 AFCERN S=C1C2CC3CC(C2)CC1C3 6293073 571863245 /nfs/dbraw/zinc/86/32/45/571863245.db2.gz NKTSSCWRJVACFR-UHFFFAOYSA-N 0 0 166.289 2.812 10 10 AFCERN CC(C)c1cc(Cl)c([O-])c(C[NH3+])c1 29219389 571865207 /nfs/dbraw/zinc/86/52/07/571865207.db2.gz PRJBQIIZXQECRW-UHFFFAOYSA-N 0 0 199.681 2.628 10 10 AFCERN CCn1ccc2cc3c(cc21)CCN3 38973700 571865703 /nfs/dbraw/zinc/86/57/03/571865703.db2.gz LNRLPJULUCCQFR-UHFFFAOYSA-N 0 0 186.258 2.629 10 10 AFCERN CC(C)C(=N)C(=O)c1ccccc1 196128385 571871316 /nfs/dbraw/zinc/87/13/16/571871316.db2.gz JIIMRCSWRLHVGM-UHFFFAOYSA-N 0 0 175.231 2.545 10 10 AFCERN Cc1cc(O)c(O)cc1C(C)C 39104080 571890769 /nfs/dbraw/zinc/89/07/69/571890769.db2.gz SYDZRBSJVHUIPY-UHFFFAOYSA-N 0 0 166.220 2.530 10 10 AFCERN Cc1cc(N)c(-n2cccc2)cc1C 39116999 571896254 /nfs/dbraw/zinc/89/62/54/571896254.db2.gz HOIGDWYTPJREEJ-UHFFFAOYSA-N 0 0 186.258 2.676 10 10 AFCERN CCOC(=O)/N=N/C(C)(C)Cl 39138913 571902953 /nfs/dbraw/zinc/90/29/53/571902953.db2.gz KOTHUHOKTAHZPX-CMDGGOBGSA-N 0 0 178.619 2.570 10 10 AFCERN CCOC(=O)N=Nc1ccccc1 394551476 571904869 /nfs/dbraw/zinc/90/48/69/571904869.db2.gz AQMKOXQVCHNLGB-UHFFFAOYSA-N 0 0 178.191 2.927 10 10 AFCERN CCCCc1cc(C)cc(O)c1O 139434069 571919313 /nfs/dbraw/zinc/91/93/13/571919313.db2.gz LRHCHWXTHWGCKK-UHFFFAOYSA-N 0 0 180.247 2.749 10 10 AFCERN Cc1c(O)c(O)cc2ccccc12 39615309 571933770 /nfs/dbraw/zinc/93/37/70/571933770.db2.gz GDYAUGXOIOIFLD-UHFFFAOYSA-N 0 0 174.199 2.559 10 10 AFCERN [N-]=[N+]=NC=Cc1ccc([N+](=O)[O-])s1 687749056 571943630 /nfs/dbraw/zinc/94/36/30/571943630.db2.gz KHQFMELZWHKOMN-ARJAWSKDSA-N 0 0 196.191 2.937 10 10 AFCERN [N-]=[N+]=NC=Cc1ccc([N+](=O)[O-])s1 687749057 571943748 /nfs/dbraw/zinc/94/37/48/571943748.db2.gz KHQFMELZWHKOMN-ONEGZZNKSA-N 0 0 196.191 2.937 10 10 AFCERN Cc1ccncc1Nc1ccc(N)cc1 235790514 571946842 /nfs/dbraw/zinc/94/68/42/571946842.db2.gz GMEMEWYGADCQNZ-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN Oc1ccc(-c2ccsc2)cc1O 40955060 571963922 /nfs/dbraw/zinc/96/39/22/571963922.db2.gz JPXNWAACQTWCSX-UHFFFAOYSA-N 0 0 192.239 2.826 10 10 AFCERN Oc1ccc(-c2cccs2)cc1O 40979767 571967859 /nfs/dbraw/zinc/96/78/59/571967859.db2.gz KXKSSXOJEDZUCJ-UHFFFAOYSA-N 0 0 192.239 2.826 10 10 AFCERN CSc1cnc(SC)s1 32220629 571970916 /nfs/dbraw/zinc/97/09/16/571970916.db2.gz AADVZVSFHHAJOR-UHFFFAOYSA-N 0 0 177.319 2.587 10 10 AFCERN CCC(=O)c1ccc(C=S)cc1 139731455 571974097 /nfs/dbraw/zinc/97/40/97/571974097.db2.gz NUZOAUPZXLBWTJ-UHFFFAOYSA-N 0 0 178.256 2.627 10 10 AFCERN CCn1c(C)ccc1-c1cccnc1 41203500 571980039 /nfs/dbraw/zinc/98/00/39/571980039.db2.gz UBBTWJNZKJXUBR-UHFFFAOYSA-N 0 0 186.258 2.878 10 10 AFCERN COC(=O)/N=N/c1ccccc1 13508763 571984605 /nfs/dbraw/zinc/98/46/05/571984605.db2.gz SYWIXHZXHQDFOO-MDZDMXLPSA-N 0 0 164.164 2.537 10 10 AFCERN CCCCCc1cc(O)c(O)c(O)c1 137397094 572004703 /nfs/dbraw/zinc/00/47/03/572004703.db2.gz HZQXKCIGXBEVCZ-UHFFFAOYSA-N 0 0 196.246 2.536 10 10 AFCERN CCCSCCc1ccc(N)cc1 35677467 572029472 /nfs/dbraw/zinc/02/94/72/572029472.db2.gz AKMZSUXWGCMDQM-UHFFFAOYSA-N 0 0 195.331 2.955 10 10 AFCERN CCCCOCCc1ccc(N)cc1 35677425 572030970 /nfs/dbraw/zinc/03/09/70/572030970.db2.gz PRKPWLJDYKZOAS-UHFFFAOYSA-N 0 0 193.290 2.628 10 10 AFCERN Cc1ccccc1N=N 33986575 572048393 /nfs/dbraw/zinc/04/83/93/572048393.db2.gz HMNNHIYBQPDCKG-UHFFFAOYSA-N 0 0 120.155 2.657 10 10 AFCERN CC(C)SCc1ccc(O)c(O)c1 34116144 572056821 /nfs/dbraw/zinc/05/68/21/572056821.db2.gz GLMRBRCYAUPURA-UHFFFAOYSA-N 0 0 198.287 2.739 10 10 AFCERN S=Cc1c[nH]c2ccccc12 34189712 572062333 /nfs/dbraw/zinc/06/23/33/572062333.db2.gz DMLVXSBBODGWOR-UHFFFAOYSA-N 0 0 161.229 2.516 10 10 AFCERN CCCNc1ccccc1NCC 34333680 572074174 /nfs/dbraw/zinc/07/41/74/572074174.db2.gz AMIFIFHWOMQIIN-UHFFFAOYSA-N 0 0 178.279 2.940 10 10 AFCERN CCc1ccc2cc(O)c(O)cc2c1 34463641 572084428 /nfs/dbraw/zinc/08/44/28/572084428.db2.gz NDJJECGAJBVPJR-UHFFFAOYSA-N 0 0 188.226 2.813 10 10 AFCERN Cc1ccc2ccc(O)c(O)c2c1 34528580 572090951 /nfs/dbraw/zinc/09/09/51/572090951.db2.gz SMDGYHQKMKWCIK-UHFFFAOYSA-N 0 0 174.199 2.559 10 10 AFCERN CCc1ccc2ccc(O)c(O)c2c1 34528579 572091503 /nfs/dbraw/zinc/09/15/03/572091503.db2.gz AHXBYMCRWDMOSD-UHFFFAOYSA-N 0 0 188.226 2.813 10 10 AFCERN CCCC/N=N/NCCCC 17128574 572097064 /nfs/dbraw/zinc/09/70/64/572097064.db2.gz QGEUNYCMNRTKOP-UHFFFAOYSA-N 0 0 157.261 2.543 10 10 AFCERN NC(=O)/N=N/c1cccc(Cl)c1 17130349 572097324 /nfs/dbraw/zinc/09/73/24/572097324.db2.gz NIRPKQHAJGRVAT-ZHACJKMWSA-N 0 0 183.598 2.502 10 10 AFCERN NC(=O)/N=N/c1ccc(Cl)cc1 17130351 572097981 /nfs/dbraw/zinc/09/79/81/572097981.db2.gz QKAZKRDMLXEVST-ZHACJKMWSA-N 0 0 183.598 2.502 10 10 AFCERN Cc1cc(Cl)c(O)c(O)c1Cl 34611652 572101425 /nfs/dbraw/zinc/10/14/25/572101425.db2.gz CHQNQSPYETYIHI-UHFFFAOYSA-N 0 0 193.029 2.713 10 10 in-vitro AFCERN Cc1ccc(Nc2ccc(N)cc2)cn1 235864166 572104538 /nfs/dbraw/zinc/10/45/38/572104538.db2.gz IQRCIQOJTIGSKQ-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN Cc1cccc(C)c1/N=N/N(C)C 18037366 572124093 /nfs/dbraw/zinc/12/40/93/572124093.db2.gz WISMGIJPTXABDJ-VAWYXSNFSA-N 0 0 177.251 2.864 10 10 AFCERN Cc1cccc(Nc2ccc(N)cc2)n1 37670450 572171902 /nfs/dbraw/zinc/17/19/02/572171902.db2.gz BIUAALAHIBDPMA-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN CC(C)SCCc1ccc(N)cc1 37685537 572175629 /nfs/dbraw/zinc/17/56/29/572175629.db2.gz VWDLKILCUCDFII-UHFFFAOYSA-N 0 0 195.331 2.953 10 10 AFCERN CCCC1Cc2cc(O)c(O)cc2C1 36295016 572203689 /nfs/dbraw/zinc/20/36/89/572203689.db2.gz APMWVPNNFDMLRK-UHFFFAOYSA-N 0 0 192.258 2.613 10 10 AFCERN [N-]=[N+]=NC1=CCc2ccccc21 140392758 572206408 /nfs/dbraw/zinc/20/64/08/572206408.db2.gz QDVRINRDDBOJAI-UHFFFAOYSA-N 0 0 157.176 2.894 10 10 AFCERN C[C@@H](C[C@H](C)N=[N+]=[N-])N=[N+]=[N-] 140384777 572206367 /nfs/dbraw/zinc/20/63/67/572206367.db2.gz AWJFANPWIBNSDY-WHFBIAKZSA-N 0 0 154.177 2.774 10 10 AFCERN Oc1c(Cl)cc2ccccc2c1O 36420335 572209828 /nfs/dbraw/zinc/20/98/28/572209828.db2.gz XLYUUPZRQATRQE-UHFFFAOYSA-N 0 0 194.617 2.904 10 10 AFCERN C=C(N=[N+]=[N-])c1ccc(OC)cc1 196475313 572214797 /nfs/dbraw/zinc/21/47/97/572214797.db2.gz INQUAPASCFTPLI-UHFFFAOYSA-N 0 0 175.191 2.976 10 10 AFCERN CC[C@H](C)N(C)c1ccc(N)cc1 20374517 572217473 /nfs/dbraw/zinc/21/74/73/572217473.db2.gz YCZNQEJEKCCVQD-VIFPVBQESA-N 0 0 178.279 2.504 10 10 AFCERN CCCCCNc1ccc(N)cc1 20382709 572219263 /nfs/dbraw/zinc/21/92/63/572219263.db2.gz YZMUNXIQEYYLCL-UHFFFAOYSA-N 0 0 178.279 2.871 10 10 AFCERN CCC(CC)Nc1ccc(N)cc1 20381649 572219735 /nfs/dbraw/zinc/21/97/35/572219735.db2.gz ICIVIULQEYXZRB-UHFFFAOYSA-N 0 0 178.279 2.869 10 10 AFCERN CN(c1ccc(N)cc1)C1CCCC1 20374486 572219784 /nfs/dbraw/zinc/21/97/84/572219784.db2.gz GEGUPKMNPPWMST-UHFFFAOYSA-N 0 0 190.290 2.648 10 10 AFCERN CC(C)SCc1ccc(N)cc1 20396292 572220122 /nfs/dbraw/zinc/22/01/22/572220122.db2.gz GDJSFYVBKKHOCF-UHFFFAOYSA-N 0 0 181.304 2.910 10 10 AFCERN CC(C)[C@@H](C)Nc1ccccc1N 20523351 572224075 /nfs/dbraw/zinc/22/40/75/572224075.db2.gz FVSASKCUHQPDRI-SECBINFHSA-N 0 0 178.279 2.725 10 10 AFCERN CC(C)[C@H](C)Nc1ccccc1N 20523353 572224141 /nfs/dbraw/zinc/22/41/41/572224141.db2.gz FVSASKCUHQPDRI-VIFPVBQESA-N 0 0 178.279 2.725 10 10 AFCERN CC[C@H]1C[C@H]1Nc1c(C)cccc1N 234126745 572234452 /nfs/dbraw/zinc/23/44/52/572234452.db2.gz OWEIXLIOEVSPQF-GXSJLCMTSA-N 0 0 190.290 2.788 10 10 AFCERN CC[C@H](C)OCCc1ccc(N)cc1 48264005 572247330 /nfs/dbraw/zinc/24/73/30/572247330.db2.gz OZQUKXNKCIMRQQ-JTQLQIEISA-N 0 0 193.290 2.626 10 10 AFCERN CC[C@@H](C)OCCc1ccc(N)cc1 48264004 572247697 /nfs/dbraw/zinc/24/76/97/572247697.db2.gz OZQUKXNKCIMRQQ-SNVBAGLBSA-N 0 0 193.290 2.626 10 10 AFCERN CCCC1(CCC)CC(=CO)C(=O)O1 238197331 572326927 /nfs/dbraw/zinc/32/69/27/572326927.db2.gz YWZZBKBEEVNXTC-CMDGGOBGSA-N 0 0 198.262 2.714 10 10 AFCERN Oc1ccc2ccc(Cl)cc2c1O 196602378 572340251 /nfs/dbraw/zinc/34/02/51/572340251.db2.gz INZCVBMDERTWHQ-UHFFFAOYSA-N 0 0 194.617 2.904 10 10 AFCERN Oc1ccc2cccc(Cl)c2c1O 196602333 572340870 /nfs/dbraw/zinc/34/08/70/572340870.db2.gz KQGNDFJWTHIWGG-UHFFFAOYSA-N 0 0 194.617 2.904 10 10 AFCERN CCc1cccc2ccc(O)c(O)c12 196602309 572341590 /nfs/dbraw/zinc/34/15/90/572341590.db2.gz WKISUUMYIPQXIF-UHFFFAOYSA-N 0 0 188.226 2.813 10 10 AFCERN CCCCNC=C1C=CC=CC1=S 238218701 572347234 /nfs/dbraw/zinc/34/72/34/572347234.db2.gz AJZUKJUJDJFZEB-MDZDMXLPSA-N 0 0 193.315 2.756 10 10 AFCERN CCC(=O)OCC1=C(N=[N+]=[N-])CCC1 238218005 572348655 /nfs/dbraw/zinc/34/86/55/572348655.db2.gz XUTLUFGDYHNFLR-UHFFFAOYSA-N 0 0 195.222 2.688 10 10 AFCERN C/C(Cl)=C\COc1ccc(N)cc1 307994274 572372722 /nfs/dbraw/zinc/37/27/22/572372722.db2.gz UWIUIMIVCQPLHX-SOFGYWHQSA-N 0 0 197.665 2.790 10 10 AFCERN CC(C)C(C)(N=[N+]=[N-])N=[N+]=[N-] 196771309 572377488 /nfs/dbraw/zinc/37/74/88/572377488.db2.gz VYDBUWKZWKAFDM-UHFFFAOYSA-N 0 0 154.177 2.979 10 10 AFCERN CCC(C)(N=[N+]=[N-])N=[N+]=[N-] 196771288 572378196 /nfs/dbraw/zinc/37/81/96/572378196.db2.gz UDSSHGWRGLYDRS-UHFFFAOYSA-N 0 0 140.150 2.733 10 10 AFCERN CCC(CC)OCc1ccc(N)cc1 87155810 572380941 /nfs/dbraw/zinc/38/09/41/572380941.db2.gz DDQTUKHASNIJTJ-UHFFFAOYSA-N 0 0 193.290 2.974 10 10 AFCERN C[C@@H]1C[C@@H](Nc2ccccc2N)[C@@H]1C 307237988 572402015 /nfs/dbraw/zinc/40/20/15/572402015.db2.gz OQWOIEZZMNFSIP-KBVBSXBZSA-N 0 0 190.290 2.725 10 10 AFCERN Nc1ccc(COC/C=C/Cl)cc1 236351447 572405772 /nfs/dbraw/zinc/40/57/72/572405772.db2.gz MVRWVTUQLABDLB-LZCJLJQNSA-N 0 0 197.665 2.538 10 10 AFCERN C[C@@H]1C[C@H](Nc2ccccc2N)[C@@H]1C 307237989 572410621 /nfs/dbraw/zinc/41/06/21/572410621.db2.gz OQWOIEZZMNFSIP-LNLATYFQSA-N 0 0 190.290 2.725 10 10 AFCERN C[C@@H]1[C@@H](Nc2ccccc2N)C[C@H]1C 307237990 572413341 /nfs/dbraw/zinc/41/33/41/572413341.db2.gz OQWOIEZZMNFSIP-PTRXPTGYSA-N 0 0 190.290 2.725 10 10 AFCERN C[C@H]1[C@H](C)C[C@H]1Nc1ccccc1N 307237991 572422911 /nfs/dbraw/zinc/42/29/11/572422911.db2.gz OQWOIEZZMNFSIP-VDDIYKPWSA-N 0 0 190.290 2.725 10 10 AFCERN Nc1ccc(COCC2CCC2)cc1 83837861 572435541 /nfs/dbraw/zinc/43/55/41/572435541.db2.gz CJOVYPJJSCYYKD-UHFFFAOYSA-N 0 0 191.274 2.586 10 10 AFCERN CC(C)[C@H](C)Nc1c(N)cccc1F 307347601 572446052 /nfs/dbraw/zinc/44/60/52/572446052.db2.gz NHPDXKSUTYBKAY-QMMMGPOBSA-N 0 0 196.269 2.864 10 10 AFCERN CCCCCc1cc(O)c(O)cc1O 238247484 572454008 /nfs/dbraw/zinc/45/40/08/572454008.db2.gz YVUYLOSGSGJGKK-UHFFFAOYSA-N 0 0 196.246 2.536 10 10 AFCERN Nc1ccc(COCCC2CC2)cc1 83926058 572455870 /nfs/dbraw/zinc/45/58/70/572455870.db2.gz LNGHBNNVQGUKAI-UHFFFAOYSA-N 0 0 191.274 2.586 10 10 AFCERN CN(CCC1CC1)c1ccc(N)cc1 83926981 572459343 /nfs/dbraw/zinc/45/93/43/572459343.db2.gz QKLARZCRSZRVTI-UHFFFAOYSA-N 0 0 190.290 2.505 10 10 AFCERN CCCCc1nc(CN=[N+]=[N-])c[nH]1 238267536 572492523 /nfs/dbraw/zinc/49/25/23/572492523.db2.gz SRPNDZLECBTGQJ-UHFFFAOYSA-N 0 0 179.227 2.563 10 10 AFCERN Cc1cncc(Nc2ccc(N)cc2)c1 235946175 572493915 /nfs/dbraw/zinc/49/39/15/572493915.db2.gz KUNLOHHFOSSXFG-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN CC(C)[C@H](C)OCc1ccc(N)cc1 87468320 572499578 /nfs/dbraw/zinc/49/95/78/572499578.db2.gz FWRUNPBBBJTIPK-JTQLQIEISA-N 0 0 193.290 2.830 10 10 AFCERN CC(C)[C@@H](C)OCc1ccc(N)cc1 87468319 572501464 /nfs/dbraw/zinc/50/14/64/572501464.db2.gz FWRUNPBBBJTIPK-SNVBAGLBSA-N 0 0 193.290 2.830 10 10 AFCERN CCOc1ccc(N(C)C2CC2)cc1 238275898 572507940 /nfs/dbraw/zinc/50/79/40/572507940.db2.gz SBFUJIUALURBCD-UHFFFAOYSA-N 0 0 191.274 2.684 10 10 AFCERN CCCSc1ccc(O)c(O)c1 196490961 572513706 /nfs/dbraw/zinc/51/37/06/572513706.db2.gz AQLXEUGJHKOHAH-UHFFFAOYSA-N 0 0 184.260 2.600 10 10 AFCERN CC[C@@H](N=[N+]=[N-])C(=O)[C@@H](CC)N=[N+]=[N-] 238293333 572532266 /nfs/dbraw/zinc/53/22/66/572532266.db2.gz AEWMQAHXZQNYAO-PHDIDXHHSA-N 0 0 196.214 2.733 10 10 AFCERN Cc1oc(N)cc1-n1c(C)ccc1C 74274381 572532923 /nfs/dbraw/zinc/53/29/23/572532923.db2.gz YDMDTTXCPHZZFK-UHFFFAOYSA-N 0 0 190.246 2.578 10 10 AFCERN CC1(C)CC[C@H]1Nc1ccccc1N 306255543 572578908 /nfs/dbraw/zinc/57/89/08/572578908.db2.gz WZTHXOFCIYWJAF-LLVKDONJSA-N 0 0 190.290 2.869 10 10 AFCERN CC[C@@H]1C[C@@H]1Nc1c(N)cccc1F 306391281 572601856 /nfs/dbraw/zinc/60/18/56/572601856.db2.gz FOKMAOXREZYVAF-XCBNKYQSSA-N 0 0 194.253 2.618 10 10 AFCERN [N-]=[N+]=N[C@@H]1CC=CC[C@H]1N=[N+]=[N-] 140726435 572603284 /nfs/dbraw/zinc/60/32/84/572603284.db2.gz KPRARVDAEPLFFF-PHDIDXHHSA-N 0 0 164.172 2.694 10 10 AFCERN [N-]=[N+]=N[C@H]1CC=CC[C@H]1N=[N+]=[N-] 140726325 572603769 /nfs/dbraw/zinc/60/37/69/572603769.db2.gz KPRARVDAEPLFFF-OLQVQODUSA-N 0 0 164.172 2.694 10 10 AFCERN [N-]=[N+]=N[C@H]1CC=CC[C@@H]1N=[N+]=[N-] 140726562 572604802 /nfs/dbraw/zinc/60/48/02/572604802.db2.gz KPRARVDAEPLFFF-WDSKDSINSA-N 0 0 164.172 2.694 10 10 AFCERN c1ccc(N=Nc2ncc[nH]2)cc1 255979885 572604909 /nfs/dbraw/zinc/60/49/09/572604909.db2.gz IWKTVWFSQDLTHC-UHFFFAOYSA-N 0 0 172.191 2.825 10 10 AFCERN CC[C@H]1C[C@H]1Nc1c(N)cccc1F 306391274 572606122 /nfs/dbraw/zinc/60/61/22/572606122.db2.gz FOKMAOXREZYVAF-OIBJUYFYSA-N 0 0 194.253 2.618 10 10 AFCERN CC[C@H](Nc1ccccc1N)C1CC1 306311010 572607460 /nfs/dbraw/zinc/60/74/60/572607460.db2.gz USHCWDWNKRGKAM-NSHDSACASA-N 0 0 190.290 2.869 10 10 AFCERN CCCCCCC(=O)C(=O)CC 115387959 572616498 /nfs/dbraw/zinc/61/64/98/572616498.db2.gz HXZCZPDFRLHDFJ-UHFFFAOYSA-N 0 0 170.252 2.505 10 10 AFCERN CC[C@@H]1C[C@H]1Nc1c(N)cccc1F 306391266 572617381 /nfs/dbraw/zinc/61/73/81/572617381.db2.gz FOKMAOXREZYVAF-GMSGAONNSA-N 0 0 194.253 2.618 10 10 AFCERN CNC=C(C=S)c1ccc(C)cc1 306305079 572618195 /nfs/dbraw/zinc/61/81/95/572618195.db2.gz IMANUOIJIWBMOE-YRNVUSSQSA-N 0 0 191.299 2.555 10 10 AFCERN Cc1cccc(N)c1N[C@H]1CC[C@@H]1C 307689680 572633357 /nfs/dbraw/zinc/63/33/57/572633357.db2.gz KXROVDWDEQANPB-KWQFWETISA-N 0 0 190.290 2.788 10 10 AFCERN Cc1cccc(N)c1N[C@H]1CC[C@H]1C 307689679 572636394 /nfs/dbraw/zinc/63/63/94/572636394.db2.gz KXROVDWDEQANPB-KCJUWKMLSA-N 0 0 190.290 2.788 10 10 AFCERN C[C@H](CC1CC1)Nc1ccc(N)cc1 70101045 572638875 /nfs/dbraw/zinc/63/88/75/572638875.db2.gz SULVJRUOEVNUIW-SECBINFHSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H](CC1CC1)Nc1ccc(N)cc1 70101044 572640231 /nfs/dbraw/zinc/64/02/31/572640231.db2.gz SULVJRUOEVNUIW-VIFPVBQESA-N 0 0 190.290 2.869 10 10 AFCERN CCCc1cc(O)c(O)cc1CC 196903079 572653549 /nfs/dbraw/zinc/65/35/49/572653549.db2.gz AUQGRHHZOBXKIP-UHFFFAOYSA-N 0 0 180.247 2.613 10 10 AFCERN C/C=C\CCNc1ccc(N)cc1 308087169 572660859 /nfs/dbraw/zinc/66/08/59/572660859.db2.gz KHXVMGQHVFJDSS-IHWYPQMZSA-N 0 0 176.263 2.647 10 10 AFCERN NC(=O)N=Nc1ccc(Cl)cc1 307869360 572683834 /nfs/dbraw/zinc/68/38/34/572683834.db2.gz QKAZKRDMLXEVST-UHFFFAOYSA-N 0 0 183.598 2.502 10 10 AFCERN C[C@@H]1CC[C@H]1Nc1c(N)cccc1F 306546411 572685182 /nfs/dbraw/zinc/68/51/82/572685182.db2.gz DARIEAWOIOURSU-GMSGAONNSA-N 0 0 194.253 2.618 10 10 AFCERN NC(=O)N=Nc1cccc(Cl)c1 307872462 572695312 /nfs/dbraw/zinc/69/53/12/572695312.db2.gz NIRPKQHAJGRVAT-UHFFFAOYSA-N 0 0 183.598 2.502 10 10 AFCERN Cc1cccc(N)c1N[C@@H]1CC[C@@H]1C 307689678 572695384 /nfs/dbraw/zinc/69/53/84/572695384.db2.gz KXROVDWDEQANPB-GZMMTYOYSA-N 0 0 190.290 2.788 10 10 AFCERN Nc1ccc(COC/C=C\Cl)cc1 308104320 572726775 /nfs/dbraw/zinc/72/67/75/572726775.db2.gz MVRWVTUQLABDLB-BHQIHCQQSA-N 0 0 197.665 2.538 10 10 AFCERN C[C@@H]1CCC[C@@H]1Nc1ccccc1N 70827888 572743421 /nfs/dbraw/zinc/74/34/21/572743421.db2.gz GLANLKXQPUWXMD-KOLCDFICSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@H]1CCC[C@H]1Nc1ccccc1N 70827900 572743486 /nfs/dbraw/zinc/74/34/86/572743486.db2.gz GLANLKXQPUWXMD-GXSJLCMTSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H]1CCC[C@H]1Nc1ccccc1N 70827896 572743711 /nfs/dbraw/zinc/74/37/11/572743711.db2.gz GLANLKXQPUWXMD-MWLCHTKSSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@H]1CCC[C@@H]1Nc1ccccc1N 70827892 572745887 /nfs/dbraw/zinc/74/58/87/572745887.db2.gz GLANLKXQPUWXMD-ONGXEEELSA-N 0 0 190.290 2.869 10 10 AFCERN c1c[nH]c(N=Nc2nccs2)c1 254878920 572746065 /nfs/dbraw/zinc/74/60/65/572746065.db2.gz FLCRRDDPPNONFG-UHFFFAOYSA-N 0 0 178.220 2.887 10 10 AFCERN CC(C)C(N=[N+]=[N-])N=[N+]=[N-] 196548776 572785613 /nfs/dbraw/zinc/78/56/13/572785613.db2.gz SSAQDBCTZNEEDG-UHFFFAOYSA-N 0 0 140.150 2.589 10 10 AFCERN CCCC(N=[N+]=[N-])N=[N+]=[N-] 196548765 572785689 /nfs/dbraw/zinc/78/56/89/572785689.db2.gz LJKGAVPNOWPJPK-UHFFFAOYSA-N 0 0 140.150 2.733 10 10 AFCERN CC(C)(C)C(N=[N+]=[N-])N=[N+]=[N-] 196548825 572786053 /nfs/dbraw/zinc/78/60/53/572786053.db2.gz BTUDVFNAGGISGB-UHFFFAOYSA-N 0 0 154.177 2.979 10 10 AFCERN CC(C)CC(N=[N+]=[N-])N=[N+]=[N-] 196548808 572786622 /nfs/dbraw/zinc/78/66/22/572786622.db2.gz ZVNZFFOJWYLZNC-UHFFFAOYSA-N 0 0 154.177 2.979 10 10 AFCERN Cc1cc(Cl)c(C)c(O)c1[C@@H](C)[NH3+] 75068369 572802090 /nfs/dbraw/zinc/80/20/90/572802090.db2.gz QELRWJFMFQMFRX-SSDOTTSWSA-N 0 0 199.681 2.682 10 10 AFCERN Cc1cc(Cl)c(C)c(O)c1[C@H](C)[NH3+] 75068370 572803071 /nfs/dbraw/zinc/80/30/71/572803071.db2.gz QELRWJFMFQMFRX-ZETCQYMHSA-N 0 0 199.681 2.682 10 10 AFCERN CCC(=O)N=Nc1ccccc1 307947207 572820658 /nfs/dbraw/zinc/82/06/58/572820658.db2.gz LVIURWIIEJKFJC-UHFFFAOYSA-N 0 0 162.192 2.707 10 10 AFCERN CC(C)c1cc(Cl)cc(O)c1O 71455793 572823985 /nfs/dbraw/zinc/82/39/85/572823985.db2.gz ICJVZCZIVWWDIW-UHFFFAOYSA-N 0 0 186.638 2.875 10 10 AFCERN CCCCN=NC[C@H](O)CCCC 308150989 572842397 /nfs/dbraw/zinc/84/23/97/572842397.db2.gz HXNFVDKJXWFOIP-SNVBAGLBSA-N 0 0 186.299 2.790 10 10 AFCERN [N-]=[N+]=NCCCC(=O)c1ccco1 75484005 572848524 /nfs/dbraw/zinc/84/85/24/572848524.db2.gz OVBHFJDCWPEAJQ-UHFFFAOYSA-N 0 0 179.179 2.553 10 10 AFCERN Nc1sccc1C(=O)C1CCCC1 75491370 572848707 /nfs/dbraw/zinc/84/87/07/572848707.db2.gz MTEZXMDQKMPHIM-UHFFFAOYSA-N 0 0 195.287 2.703 10 10 AFCERN CC(C)CC(=O)c1ccsc1N 75491360 572848966 /nfs/dbraw/zinc/84/89/66/572848966.db2.gz WZEJHDIGSAFNBT-UHFFFAOYSA-N 0 0 183.276 2.559 10 10 AFCERN [N-]=[N+]=NCC1(CN=[N+]=[N-])CCC1 238589025 572856668 /nfs/dbraw/zinc/85/66/68/572856668.db2.gz BPXOBLLKXPXTJP-UHFFFAOYSA-N 0 0 166.188 2.777 10 10 AFCERN Cc1ccc(C(=O)CCN=[N+]=[N-])cc1 75457335 572857118 /nfs/dbraw/zinc/85/71/18/572857118.db2.gz PKFASDHVVVMNID-UHFFFAOYSA-N 0 0 189.218 2.878 10 10 AFCERN [N-]=[N+]=NCCC(=O)c1cccs1 75457458 572857259 /nfs/dbraw/zinc/85/72/59/572857259.db2.gz SJEWOMIGRWCUHZ-UHFFFAOYSA-N 0 0 181.220 2.631 10 10 AFCERN Oc1ccc(C2CC=CC2)cc1O 75566397 572865892 /nfs/dbraw/zinc/86/58/92/572865892.db2.gz MGAGMQKVZRBCPA-UHFFFAOYSA-N 0 0 176.215 2.531 10 10 AFCERN Oc1cccc(C2CC=CC2)c1O 75566399 572867073 /nfs/dbraw/zinc/86/70/73/572867073.db2.gz IHMFAHRKJGNPAR-UHFFFAOYSA-N 0 0 176.215 2.531 10 10 AFCERN Oc1ccc([C@@H]2CC=CCC2)cc1O 75579740 572872590 /nfs/dbraw/zinc/87/25/90/572872590.db2.gz JPGZOPGLWFBXOR-SECBINFHSA-N 0 0 190.242 2.922 10 10 AFCERN Cc1ccnc(Cc2ccc(N)cc2)c1 75600772 572883245 /nfs/dbraw/zinc/88/32/45/572883245.db2.gz DLRPUPQIYXOAGF-UHFFFAOYSA-N 0 0 198.269 2.563 10 10 AFCERN CCCC[C@@H](O)CN=N[C@@H](C)CC 308169279 572889267 /nfs/dbraw/zinc/88/92/67/572889267.db2.gz UNGNZSLBFYPWJR-VHSXEESVSA-N 0 0 186.299 2.788 10 10 AFCERN CCCC[C@H](O)CN=N[C@@H](C)CC 308169274 572889417 /nfs/dbraw/zinc/88/94/17/572889417.db2.gz UNGNZSLBFYPWJR-UWVGGRQHSA-N 0 0 186.299 2.788 10 10 AFCERN CCCC[C@H](O)CN=N[C@H](C)CC 308169283 572890439 /nfs/dbraw/zinc/89/04/39/572890439.db2.gz UNGNZSLBFYPWJR-ZJUUUORDSA-N 0 0 186.299 2.788 10 10 AFCERN CCCCCc1ccc(O)c(O)c1 34473559 572940938 /nfs/dbraw/zinc/94/09/38/572940938.db2.gz VYPHVTKBPMGYEY-UHFFFAOYSA-N 0 0 180.247 2.831 10 10 AFCERN Cc1cc(Oc2ccc(N)cc2)c[nH]1 113476399 573007241 /nfs/dbraw/zinc/00/72/41/573007241.db2.gz DYCHDSHQBLRSIO-UHFFFAOYSA-N 0 0 188.230 2.698 10 10 AFCERN CC(C)C[C@@H]1CNc2ccccc2N1 76887693 573013425 /nfs/dbraw/zinc/01/34/25/573013425.db2.gz KOUOWTOAWJUDNH-SNVBAGLBSA-N 0 0 190.290 2.939 10 10 AFCERN c1c[nH]c(/N=N/c2ccc[nH]2)c1 114061459 573049504 /nfs/dbraw/zinc/04/95/04/573049504.db2.gz HWJWLMGQELRZQJ-VAWYXSNFSA-N 0 0 160.180 2.758 10 10 AFCERN FC(F)(F)Sc1nccs1 114060539 573054694 /nfs/dbraw/zinc/05/46/94/573054694.db2.gz BGBBOTFEGBRXCE-UHFFFAOYSA-N 0 0 185.195 2.755 10 10 AFCERN CCN(C)c1ccc2c(c1)CCCN2 88100374 573067261 /nfs/dbraw/zinc/06/72/61/573067261.db2.gz CRHABBYGORRYKL-UHFFFAOYSA-N 0 0 190.290 2.501 10 10 AFCERN CC[C@@H]1Nc2ccccc2N[C@@H]1C 238278728 573104085 /nfs/dbraw/zinc/10/40/85/573104085.db2.gz FWMFFSHFMPNNHC-BDAKNGLRSA-N 0 0 176.263 2.691 10 10 AFCERN CC(C)(C)Cc1ccc(N)cc1 114724970 573107988 /nfs/dbraw/zinc/10/79/88/573107988.db2.gz YRRMDWNTOXPPCU-UHFFFAOYSA-N 0 0 163.264 2.857 10 10 AFCERN CC(=O)c1ccc(CN=[N+]=[N-])cc1 197982823 573114247 /nfs/dbraw/zinc/11/42/47/573114247.db2.gz IIKMOGOALQUZKA-UHFFFAOYSA-N 0 0 175.191 2.700 10 10 AFCERN CC[C@@H]1c2cc(O)c(O)cc2C[C@H]1C 238287040 573116714 /nfs/dbraw/zinc/11/67/14/573116714.db2.gz XUIAUEFIRYEVQI-APPZFPTMSA-N 0 0 192.258 2.784 10 10 AFCERN CC[C@@H]1c2cc(O)c(O)cc2C[C@@H]1C 238282192 573129507 /nfs/dbraw/zinc/12/95/07/573129507.db2.gz XUIAUEFIRYEVQI-CBAPKCEASA-N 0 0 192.258 2.784 10 10 AFCERN CCCc1ccc(O)c(C(C)(C)[NH3+])c1 238281912 573130959 /nfs/dbraw/zinc/13/09/59/573130959.db2.gz RVEOFHSWLYNRCB-UHFFFAOYSA-N 0 0 193.290 2.539 10 10 AFCERN C1=C[C@H]2c3ccccc3NC[C@@H]2C1 114839330 573131090 /nfs/dbraw/zinc/13/10/90/573131090.db2.gz CMOFOUIMDZYRPV-VHSXEESVSA-N 0 0 171.243 2.772 10 10 AFCERN C1=C[C@@H]2c3ccccc3NC[C@H]2C1 114839336 573133464 /nfs/dbraw/zinc/13/34/64/573133464.db2.gz CMOFOUIMDZYRPV-ZJUUUORDSA-N 0 0 171.243 2.772 10 10 AFCERN C1=C[C@@H]2c3ccccc3NC[C@@H]2C1 114839332 573135399 /nfs/dbraw/zinc/13/53/99/573135399.db2.gz CMOFOUIMDZYRPV-UWVGGRQHSA-N 0 0 171.243 2.772 10 10 AFCERN C1=C[C@H]2c3ccccc3NC[C@H]2C1 114839335 573135769 /nfs/dbraw/zinc/13/57/69/573135769.db2.gz CMOFOUIMDZYRPV-NXEZZACHSA-N 0 0 171.243 2.772 10 10 AFCERN CC[C@H]1c2cc(O)c(O)cc2C[C@H]1C 238297680 573164555 /nfs/dbraw/zinc/16/45/55/573164555.db2.gz XUIAUEFIRYEVQI-VXNVDRBHSA-N 0 0 192.258 2.784 10 10 AFCERN CC[C@H]1CCc2c(C)cc(O)c(O)c21 238310309 573196412 /nfs/dbraw/zinc/19/64/12/573196412.db2.gz ZLJXFNKOGVILBG-QMMMGPOBSA-N 0 0 192.258 2.846 10 10 AFCERN C[C@@H]1C[C@@H](C)N(c2ccc(N)cc2)C1 123838223 573207036 /nfs/dbraw/zinc/20/70/36/573207036.db2.gz AYMUSDGWUGGSRM-NXEZZACHSA-N 0 0 190.290 2.504 10 10 AFCERN CC(C)CCc1ccc(O)c(O)c1 115764914 573217889 /nfs/dbraw/zinc/21/78/89/573217889.db2.gz VOFLYCDTJDORBN-UHFFFAOYSA-N 0 0 180.247 2.686 10 10 AFCERN CC(C)C(=O)C(=O)CC1CCCCC1 258600994 573226358 /nfs/dbraw/zinc/22/63/58/573226358.db2.gz OGIJKARUHHAVNZ-UHFFFAOYSA-N 0 0 196.290 2.751 10 10 AFCERN Cc1ccc(Cc2ccc(N)cc2)o1 259048344 573248532 /nfs/dbraw/zinc/24/85/32/573248532.db2.gz DPKMTXYWRMHQLI-UHFFFAOYSA-N 0 0 187.242 2.761 10 10 AFCERN CC[C@H]1Nc2ccccc2N[C@@H]1C 238318814 573254453 /nfs/dbraw/zinc/25/44/53/573254453.db2.gz FWMFFSHFMPNNHC-RKDXNWHRSA-N 0 0 176.263 2.691 10 10 AFCERN CC[C@@H]1CCNc2ccccc2N1 116321778 573258647 /nfs/dbraw/zinc/25/86/47/573258647.db2.gz SJRMHANXHUDXAN-SECBINFHSA-N 0 0 176.263 2.693 10 10 AFCERN CCc1cc(O)c(O)c2c1CC[C@@H]2C 238335656 573300424 /nfs/dbraw/zinc/30/04/24/573300424.db2.gz FKFDADTUQKPYJQ-ZETCQYMHSA-N 0 0 192.258 2.710 10 10 AFCERN CCN(C)c1ccc(OC)cc1Cl 259094098 573391739 /nfs/dbraw/zinc/39/17/39/573391739.db2.gz NSJMZFBCOKJGNV-UHFFFAOYSA-N 0 0 199.681 2.805 10 10 AFCERN COC1C[C@@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])C1 238382208 573411243 /nfs/dbraw/zinc/41/12/43/573411243.db2.gz FKGZVHUHIUCLKZ-WDSKDSINSA-N 0 0 196.214 2.543 10 10 AFCERN CC(C)(F)Cc1ccc(N)cc1 107271990 573462809 /nfs/dbraw/zinc/46/28/09/573462809.db2.gz LRIFXABNDDRXAO-UHFFFAOYSA-N 0 0 167.227 2.559 10 10 AFCERN Cc1cc(O)c(O)c2c1CC[C@@H](C)C2 238415311 573483005 /nfs/dbraw/zinc/48/30/05/573483005.db2.gz RIOYQNGHEPELFB-SSDOTTSWSA-N 0 0 192.258 2.531 10 10 AFCERN CC(C)CCC(=O)C(=O)C(C)(C)C 258691982 573492627 /nfs/dbraw/zinc/49/26/27/573492627.db2.gz XEUBZEPJQGZRIT-UHFFFAOYSA-N 0 0 184.279 2.607 10 10 AFCERN C[C@H](O)C/N=N/c1ccc(Cl)cc1 238420230 573510115 /nfs/dbraw/zinc/51/01/15/573510115.db2.gz NEJXLJPDDHQLFW-LRYPNONWSA-N 0 0 198.653 2.805 10 10 AFCERN Nc1ccc(C[C@@H]2CCSC2)cc1 257821882 573513042 /nfs/dbraw/zinc/51/30/42/573513042.db2.gz GBUOWRVVOXNYRD-JTQLQIEISA-N 0 0 193.315 2.564 10 10 AFCERN C[C@@H](O)C/N=N/c1ccc(Cl)cc1 238422938 573515249 /nfs/dbraw/zinc/51/52/49/573515249.db2.gz NEJXLJPDDHQLFW-CCDRKZJDSA-N 0 0 198.653 2.805 10 10 AFCERN C[C@H]1CCC[C@H](c2ccccc2O)[NH2+]1 258058354 573527901 /nfs/dbraw/zinc/52/79/01/573527901.db2.gz SIZISLFGZTZGJP-GXSJLCMTSA-N 0 0 191.274 2.595 10 10 AFCERN C[C@@H]1CCC[C@@H](c2ccccc2O)[NH2+]1 258058356 573528536 /nfs/dbraw/zinc/52/85/36/573528536.db2.gz SIZISLFGZTZGJP-KOLCDFICSA-N 0 0 191.274 2.595 10 10 AFCERN C[C@@H]1CCC[C@H](c2ccccc2O)[NH2+]1 258058358 573530458 /nfs/dbraw/zinc/53/04/58/573530458.db2.gz SIZISLFGZTZGJP-MWLCHTKSSA-N 0 0 191.274 2.595 10 10 AFCERN C[C@H]1C[C@H](C)c2c1ccc(O)c2O 238436868 573552328 /nfs/dbraw/zinc/55/23/28/573552328.db2.gz BYMOTEQUZHGRPO-BQBZGAKWSA-N 0 0 178.231 2.709 10 10 AFCERN C[C@H]1C[C@H](C)c2cc(O)c(O)cc21 238436930 573553591 /nfs/dbraw/zinc/55/35/91/573553591.db2.gz YCPXTZZIDPVKJJ-BQBZGAKWSA-N 0 0 178.231 2.709 10 10 AFCERN CCCC1CN(c2ccc(N)cc2)C1 86678123 573560818 /nfs/dbraw/zinc/56/08/18/573560818.db2.gz FXUPPNVVDUAYFW-UHFFFAOYSA-N 0 0 190.290 2.505 10 10 AFCERN CCCC1(CCC)CC(=CO)C(=O)O1 308636001 573576271 /nfs/dbraw/zinc/57/62/71/573576271.db2.gz YWZZBKBEEVNXTC-HJWRWDBZSA-N 0 0 198.262 2.714 10 10 AFCERN [N-]=[N+]=NC(N=[N+]=[N-])c1cccc(F)n1 142724719 573609322 /nfs/dbraw/zinc/60/93/22/573609322.db2.gz AWXDWXXGJCWTPB-UHFFFAOYSA-N 0 0 193.145 2.840 10 10 AFCERN CC1(Oc2ccc(N)cc2)CCCC1 75580227 573633847 /nfs/dbraw/zinc/63/38/47/573633847.db2.gz ATVWJIYSPULLRH-UHFFFAOYSA-N 0 0 191.274 2.980 10 10 AFCERN CN(C)N=Nc1ccc(Cl)cc1 263600437 573641919 /nfs/dbraw/zinc/64/19/19/573641919.db2.gz JZGUQAMYFQKVSO-UHFFFAOYSA-N 0 0 183.642 2.900 10 10 AFCERN Cc1cccc(N=NN(C)C)c1 263596434 573642649 /nfs/dbraw/zinc/64/26/49/573642649.db2.gz FQSKSHNJOFUZJJ-UHFFFAOYSA-N 0 0 163.224 2.555 10 10 AFCERN C[C@H]1CCc2ccc(O)c(O)c2CC1 238463813 573645648 /nfs/dbraw/zinc/64/56/48/573645648.db2.gz OERBOLQZGKZCQS-QMMMGPOBSA-N 0 0 192.258 2.613 10 10 AFCERN Cc1cc(O)c(O)cc1C(C)(C)C 238471802 573661865 /nfs/dbraw/zinc/66/18/65/573661865.db2.gz KWNDKHCLWNQTJH-UHFFFAOYSA-N 0 0 180.247 2.704 10 10 AFCERN Cc1cc(O)c(O)c2c1CCCCC2 238471678 573661962 /nfs/dbraw/zinc/66/19/62/573661962.db2.gz VTUGLTUBWIOGJX-UHFFFAOYSA-N 0 0 192.258 2.675 10 10 AFCERN CCC1CNc2ccccc2NC1 83823892 573666198 /nfs/dbraw/zinc/66/61/98/573666198.db2.gz FDUNCWAALMQHJR-UHFFFAOYSA-N 0 0 176.263 2.550 10 10 AFCERN CC[C@H](C)[C@@H]1CNc2ccccc2N1 83823984 573666354 /nfs/dbraw/zinc/66/63/54/573666354.db2.gz MDIYIAUXENMVQO-CABZTGNLSA-N 0 0 190.290 2.939 10 10 AFCERN CC[C@H](C)[C@H]1CNc2ccccc2N1 83823986 573666866 /nfs/dbraw/zinc/66/68/66/573666866.db2.gz MDIYIAUXENMVQO-JOYOIKCWSA-N 0 0 190.290 2.939 10 10 AFCERN Cc1cc(O)c(O)c2c1CCC[C@@H]2C 238467456 573677088 /nfs/dbraw/zinc/67/70/88/573677088.db2.gz CDJRHOMMXNOPCI-ZETCQYMHSA-N 0 0 192.258 2.846 10 10 AFCERN CC[C@@H](N=[N+]=[N-])C(=O)c1ccccc1 130736503 573693940 /nfs/dbraw/zinc/69/39/40/573693940.db2.gz ZYHVAWJUFBQIKI-SECBINFHSA-N 0 0 189.218 2.958 10 10 AFCERN Cc1ccc(C(C)C)c(O)c1[C@H](C)[NH3+] 75845446 573704435 /nfs/dbraw/zinc/70/44/35/573704435.db2.gz KNJFPFRZPWHWBL-VIFPVBQESA-N 0 0 193.290 2.844 10 10 AFCERN C1=C[C@@H]2Nc3ccccc3N[C@@H]2CC1 238043232 573720533 /nfs/dbraw/zinc/72/05/33/573720533.db2.gz NQQASMWXVPWFAB-NWDGAFQWSA-N 0 0 186.258 2.611 10 10 AFCERN C1=C[C@H]2Nc3ccccc3N[C@@H]2CC1 238043198 573722286 /nfs/dbraw/zinc/72/22/86/573722286.db2.gz NQQASMWXVPWFAB-VXGBXAGGSA-N 0 0 186.258 2.611 10 10 AFCERN CC1=CC(=O)C(Br)S1 108302680 573744106 /nfs/dbraw/zinc/74/41/06/573744106.db2.gz QXXLVPULJUTBIN-UHFFFAOYSA-N 0 0 193.065 2.525 10 10 AFCERN C[C@H]1C[C@@H](C)c2c1ccc(O)c2O 238496562 573749119 /nfs/dbraw/zinc/74/91/19/573749119.db2.gz BYMOTEQUZHGRPO-NKWVEPMBSA-N 0 0 178.231 2.709 10 10 AFCERN Cc1cc(Cl)c([O-])c(C(C)(C)[NH3+])c1 238499098 573752978 /nfs/dbraw/zinc/75/29/78/573752978.db2.gz SEWSLAXSIMDOSS-UHFFFAOYSA-N 0 0 199.681 2.548 10 10 AFCERN Nc1ccc(N[C@@H]2CC=CCC2)cc1 84066313 573762208 /nfs/dbraw/zinc/76/22/08/573762208.db2.gz NEFHKLLAYOCERI-LLVKDONJSA-N 0 0 188.274 2.789 10 10 AFCERN Nc1ccccc1N[C@H]1CC=CCC1 84066380 573762903 /nfs/dbraw/zinc/76/29/03/573762903.db2.gz BCBSKHPIFKPGIE-JTQLQIEISA-N 0 0 188.274 2.789 10 10 AFCERN CC(C)=C(N=[N+]=[N-])C1=NC1(C)C 238116257 573789673 /nfs/dbraw/zinc/78/96/73/573789673.db2.gz FVRRALIZNMVNNO-UHFFFAOYSA-N 0 0 164.212 2.824 10 10 AFCERN C[C@H](N=[N+]=[N-])C(=O)c1ccccc1 108412689 573791030 /nfs/dbraw/zinc/79/10/30/573791030.db2.gz JHNYDLDDKDAYPX-ZETCQYMHSA-N 0 0 175.191 2.568 10 10 AFCERN CC(C)(C)[C@@H]([NH3+])c1c([O-])cccc1F 238135410 573821496 /nfs/dbraw/zinc/82/14/96/573821496.db2.gz QRWSHMJNRUNURF-JTQLQIEISA-N 0 0 197.253 2.577 10 10 AFCERN Cc1c(Cl)ccc(C(C)(C)[NH3+])c1O 238532702 573833660 /nfs/dbraw/zinc/83/36/60/573833660.db2.gz FDIRJIQQBRNDNM-UHFFFAOYSA-N 0 0 199.681 2.548 10 10 AFCERN Nc1ccc(OCCCCCF)cc1 308453910 573852368 /nfs/dbraw/zinc/85/23/68/573852368.db2.gz DCDFRRCJKZVFHZ-UHFFFAOYSA-N 0 0 197.253 2.787 10 10 AFCERN Cn1cc2c3c(cccc31)C(=S)C=C2 238548397 573868187 /nfs/dbraw/zinc/86/81/87/573868187.db2.gz YLRMVPGOGAJREC-UHFFFAOYSA-N 0 0 199.278 2.923 10 10 AFCERN CCCCCc1cc(O)cc(O)c1O 14649522 573868328 /nfs/dbraw/zinc/86/83/28/573868328.db2.gz FGHJZVBFZCUETG-UHFFFAOYSA-N 0 0 196.246 2.536 10 10 AFCERN CC(C)(C)[C@H]([NH3+])c1ccc(F)cc1[O-] 238174113 573897150 /nfs/dbraw/zinc/89/71/50/573897150.db2.gz MWDYFWSBICZFKN-SNVBAGLBSA-N 0 0 197.253 2.577 10 10 AFCERN CCN(C)c1ccc(OC(C)C)cc1 258997834 573905149 /nfs/dbraw/zinc/90/51/49/573905149.db2.gz DUAVPHCNLUHURE-UHFFFAOYSA-N 0 0 193.290 2.930 10 10 AFCERN CC1=N[C@H](c2ccccc2O)SC1 238193807 573908098 /nfs/dbraw/zinc/90/80/98/573908098.db2.gz NXZMTGBYUJUDKV-JTQLQIEISA-N 0 0 193.271 2.599 10 10 AFCERN CC(C)[C@H](C)CNc1ccc(N)cc1 81075919 573928934 /nfs/dbraw/zinc/92/89/34/573928934.db2.gz YWEZMJVDCIZTDQ-SNVBAGLBSA-N 0 0 192.306 2.973 10 10 AFCERN Cc1ccc(Cl)c([O-])c1C(C)(C)[NH3+] 215006616 573929434 /nfs/dbraw/zinc/92/94/34/573929434.db2.gz FHFVPPSOEMNXJD-UHFFFAOYSA-N 0 0 199.681 2.548 10 10 AFCERN CC(C)[C@@H](C)CNc1ccc(N)cc1 81075916 573931069 /nfs/dbraw/zinc/93/10/69/573931069.db2.gz YWEZMJVDCIZTDQ-JTQLQIEISA-N 0 0 192.306 2.973 10 10 AFCERN CC1=C(C)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-] 238200090 573931217 /nfs/dbraw/zinc/93/12/17/573931217.db2.gz CUCRFERNRDOPEE-PHDIDXHHSA-N 0 0 164.172 2.694 10 10 AFCERN CC(C)[C@@H](C)c1cccc(O)c1O 238206086 573948831 /nfs/dbraw/zinc/94/88/31/573948831.db2.gz NOMQPZMUICSYBP-MRVPVSSYSA-N 0 0 180.247 2.857 10 10 AFCERN CCOc1ccc(N(C)CC)cc1C 259031670 573980685 /nfs/dbraw/zinc/98/06/85/573980685.db2.gz IDCQWWZOYZYXRU-UHFFFAOYSA-N 0 0 193.290 2.850 10 10 AFCERN CCC1(CC)C(=S)C=CNC1=S 238223639 573981940 /nfs/dbraw/zinc/98/19/40/573981940.db2.gz PFSLLIPUIZRFPR-UHFFFAOYSA-N 0 0 199.344 2.607 10 10 AFCERN Cc1cc(O)c(O)c(C(C)C)c1C 238223157 573982310 /nfs/dbraw/zinc/98/23/10/573982310.db2.gz VZCKYDFEWUPLGW-UHFFFAOYSA-N 0 0 180.247 2.838 10 10 AFCERN C[NH2+][C@H](C)c1cc(Cl)cc(C)c1O 104523702 574026561 /nfs/dbraw/zinc/02/65/61/574026561.db2.gz UUEQWWRQAAJNNJ-SSDOTTSWSA-N 0 0 199.681 2.634 10 10 AFCERN CCOC(=O)N=NC(C)(C)Cl 396140895 574030594 /nfs/dbraw/zinc/03/05/94/574030594.db2.gz KOTHUHOKTAHZPX-UHFFFAOYSA-N 0 0 178.619 2.570 10 10 AFCERN CCOc1ccc(N(CC)CC)cc1 149009580 582489952 /nfs/dbraw/zinc/48/99/52/582489952.db2.gz FOQSGECGOBFKRX-UHFFFAOYSA-N 0 0 193.290 2.932 10 10 AFCERN CN(C)c1ccc(OCC2CC2)cc1 787904860 582901694 /nfs/dbraw/zinc/90/16/94/582901694.db2.gz FDFMGJPMCDSAKD-UHFFFAOYSA-N 0 0 191.274 2.541 10 10 AFCERN C[C@@H]1C[C@@H]1CSc1nccs1 863294696 583307335 /nfs/dbraw/zinc/30/73/35/583307335.db2.gz BOONTHYITZOEAX-RNFRBKRXSA-N 0 0 185.317 2.891 10 10 AFCERN C[C@@H]1C[C@H]1CSc1nccs1 863294697 583307562 /nfs/dbraw/zinc/30/75/62/583307562.db2.gz BOONTHYITZOEAX-RQJHMYQMSA-N 0 0 185.317 2.891 10 10 AFCERN C[C@H]1C[C@@H]1CSc1nccs1 863294695 583307663 /nfs/dbraw/zinc/30/76/63/583307663.db2.gz BOONTHYITZOEAX-NKWVEPMBSA-N 0 0 185.317 2.891 10 10 AFCERN C[C@H]1C[C@H]1CSc1nccs1 863294694 583307695 /nfs/dbraw/zinc/30/76/95/583307695.db2.gz BOONTHYITZOEAX-BQBZGAKWSA-N 0 0 185.317 2.891 10 10 AFCERN CNc1ccccc1NC(C)C 871845497 583356192 /nfs/dbraw/zinc/35/61/92/583356192.db2.gz CQIHSCUZAYTQEZ-UHFFFAOYSA-N 0 0 164.252 2.549 10 10 AFCERN CC(C)[NH2+]Cc1cccc(Cl)c1[O-] 157756806 697658334 /nfs/dbraw/zinc/65/83/34/697658334.db2.gz LHQUTYCIHIVPAU-UHFFFAOYSA-N 0 0 199.681 2.544 10 10 AFCERN CCCN(C)c1ccc(OCC)cc1 739923002 698083684 /nfs/dbraw/zinc/08/36/84/698083684.db2.gz AYOWFILISOOSJQ-UHFFFAOYSA-N 0 0 193.290 2.932 10 10 AFCERN CC(C)[C@@H](C)Nc1ccc(N)cc1 34958856 343126251 /nfs/dbraw/zinc/12/62/51/343126251.db2.gz SBLYOJDSKKKNAX-SECBINFHSA-N 0 0 178.279 2.725 10 10 AFCERN CN(C)c1ccc(/C=C\F)cc1 38296773 343186984 /nfs/dbraw/zinc/18/69/84/343186984.db2.gz RBWOTSSVHCJMKY-FPLPWBNLSA-N 0 0 165.211 2.693 10 10 AFCERN C[C@H]1C[C@@H]1Nc1c(N)cccc1Cl 52273633 343303291 /nfs/dbraw/zinc/30/32/91/343303291.db2.gz QJBDGCHHUNBDNF-RCOVLWMOSA-N 0 0 196.681 2.743 10 10 AFCERN [N-]=[N+]=NCC(=O)c1ccccc1Cl 107339292 343749780 /nfs/dbraw/zinc/74/97/80/343749780.db2.gz WSMOMJYNJIJKJC-UHFFFAOYSA-N 0 0 195.609 2.833 10 10 AFCERN C[C@H](N=[N+]=[N-])C(=O)c1ccc(F)cc1 130731044 343874049 /nfs/dbraw/zinc/87/40/49/343874049.db2.gz ZKGYQNHWDKSLLB-LURJTMIESA-N 0 0 193.181 2.707 10 10 AFCERN C/C=C/[C@H](C)Nc1ccc(N)cc1 75566856 166065705 /nfs/dbraw/zinc/06/57/05/166065705.db2.gz SJSKUSPWSARUQS-NWALNABHSA-N 0 0 176.263 2.645 10 10 AFCERN C/C=C/[C@@H](C)Nc1ccc(N)cc1 75566852 166066147 /nfs/dbraw/zinc/06/61/47/166066147.db2.gz SJSKUSPWSARUQS-CDAZIORVSA-N 0 0 176.263 2.645 10 10 AFCERN C/N=N/[C@@H](C(C)C)N1CCCCC1 59200579 166071517 /nfs/dbraw/zinc/07/15/17/166071517.db2.gz GOSTXYRWLQXDAA-PJSNMCHCSA-N 0 0 183.299 2.536 10 10 AFCERN C/N=N/[C@H](C(C)C)N1CCCCC1 59200578 166072963 /nfs/dbraw/zinc/07/29/63/166072963.db2.gz GOSTXYRWLQXDAA-IUZMTQGWSA-N 0 0 183.299 2.536 10 10 AFCERN CC(C)(C)OCCc1ccc(N)cc1 35677394 166372918 /nfs/dbraw/zinc/37/29/18/166372918.db2.gz MSWWWEAGXWAHRM-UHFFFAOYSA-N 0 0 193.290 2.626 10 10 AFCERN CC(C)=CCOc1ccc(N)cc1 38055360 166418009 /nfs/dbraw/zinc/41/80/09/166418009.db2.gz PUCLUZLKODOQME-UHFFFAOYSA-N 0 0 177.247 2.614 10 10 AFCERN CCC(=O)C(=O)c1ccc(Cl)cc1 5283025 166756428 /nfs/dbraw/zinc/75/64/28/166756428.db2.gz XEIZFVHSZFCGAA-UHFFFAOYSA-N 0 0 196.633 2.502 10 10 AFCERN CCC(CC)Nc1ccccc1N 20381657 166796758 /nfs/dbraw/zinc/79/67/58/166796758.db2.gz RPBODGMWEDJMHX-UHFFFAOYSA-N 0 0 178.279 2.869 10 10 AFCERN CCCSCc1ccc(N)cc1 19870120 167023798 /nfs/dbraw/zinc/02/37/98/167023798.db2.gz ZYNRGCFXVQWJLG-UHFFFAOYSA-N 0 0 181.304 2.912 10 10 AFCERN CCC[C@@H](C)CC=S 87492899 167030235 /nfs/dbraw/zinc/03/02/35/167030235.db2.gz KCIPDOABRFAQRL-SSDOTTSWSA-N 0 0 130.256 2.812 10 10 AFCERN CCC[C@@H](C)Nc1ccc(N)cc1 57334944 167036662 /nfs/dbraw/zinc/03/66/62/167036662.db2.gz JQPGEGUDCVNIDL-SECBINFHSA-N 0 0 178.279 2.869 10 10 AFCERN CCC[C@@H](C)Nc1ccccc1N 20382196 167037178 /nfs/dbraw/zinc/03/71/78/167037178.db2.gz CERAZUBXNOBSFS-SECBINFHSA-N 0 0 178.279 2.869 10 10 AFCERN CCC[C@@H]1CNc2ccccc2N1 39114017 167053650 /nfs/dbraw/zinc/05/36/50/167053650.db2.gz FAMBYBZXGOITNZ-SECBINFHSA-N 0 0 176.263 2.693 10 10 AFCERN CCC[C@H](C)CC=S 87492900 167063718 /nfs/dbraw/zinc/06/37/18/167063718.db2.gz KCIPDOABRFAQRL-ZETCQYMHSA-N 0 0 130.256 2.812 10 10 AFCERN CCC[C@H](C)Nc1ccccc1N 20382200 167070688 /nfs/dbraw/zinc/07/06/88/167070688.db2.gz CERAZUBXNOBSFS-VIFPVBQESA-N 0 0 178.279 2.869 10 10 AFCERN CCC[C@H](C)Nc1ccc(N)cc1 57334947 167071197 /nfs/dbraw/zinc/07/11/97/167071197.db2.gz JQPGEGUDCVNIDL-VIFPVBQESA-N 0 0 178.279 2.869 10 10 AFCERN CCC[C@H]1CNc2ccccc2N1 39114018 167090968 /nfs/dbraw/zinc/09/09/68/167090968.db2.gz FAMBYBZXGOITNZ-VIFPVBQESA-N 0 0 176.263 2.693 10 10 AFCERN CCSCCc1ccc(N)cc1 35677465 167436155 /nfs/dbraw/zinc/43/61/55/167436155.db2.gz LMXBKJLYBPSPJL-UHFFFAOYSA-N 0 0 181.304 2.564 10 10 AFCERN CC[C@@H](C)COc1ccc(N)cc1 50423222 167459066 /nfs/dbraw/zinc/45/90/66/167459066.db2.gz DROCLXOXZQSXQJ-SECBINFHSA-N 0 0 179.263 2.694 10 10 AFCERN CC[C@@H](C)N(C)c1ccc(N)cc1 20374513 167462541 /nfs/dbraw/zinc/46/25/41/167462541.db2.gz YCZNQEJEKCCVQD-SECBINFHSA-N 0 0 178.279 2.504 10 10 AFCERN CCc1ccc(C(=O)CN=[N+]=[N-])cc1 108433064 167732183 /nfs/dbraw/zinc/73/21/83/167732183.db2.gz RRVQFZXUBYFUNH-UHFFFAOYSA-N 0 0 189.218 2.742 10 10 AFCERN CSc1cccc(/N=N/N(C)C)c1 5957213 168313244 /nfs/dbraw/zinc/31/32/44/168313244.db2.gz CWWODDIXPTUZOV-ZHACJKMWSA-N 0 0 195.291 2.969 10 10 AFCERN C[C@@H](NN=O)c1ccccc1 39090812 168317977 /nfs/dbraw/zinc/31/79/77/168317977.db2.gz AVXFPTXQSURIPM-SSDOTTSWSA-N 0 0 150.181 2.589 10 10 AFCERN C[C@@H](C1CC1)N(C)c1ccc(N)cc1 57557203 168331412 /nfs/dbraw/zinc/33/14/12/168331412.db2.gz URNAFHVOARVFFA-VIFPVBQESA-N 0 0 190.290 2.504 10 10 AFCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccccc1 108412692 168373640 /nfs/dbraw/zinc/37/36/40/168373640.db2.gz JHNYDLDDKDAYPX-SSDOTTSWSA-N 0 0 175.191 2.568 10 10 AFCERN C[C@@H]([NH3+])c1sc2ccccc2c1[O-] 82893089 168375081 /nfs/dbraw/zinc/37/50/81/168375081.db2.gz LSPRTGFBSCUGCM-ZCFIWIBFSA-N 0 0 193.271 2.627 10 10 AFCERN C[C@@H]1C[C@H]1Nc1c(N)cccc1Cl 52273634 168479441 /nfs/dbraw/zinc/47/94/41/168479441.db2.gz QJBDGCHHUNBDNF-HZGVNTEJSA-N 0 0 196.681 2.743 10 10 AFCERN C[C@H](NN=O)c1ccccc1 39090817 168506087 /nfs/dbraw/zinc/50/60/87/168506087.db2.gz AVXFPTXQSURIPM-ZETCQYMHSA-N 0 0 150.181 2.589 10 10 AFCERN C[C@H]([NH3+])c1sc2ccccc2c1[O-] 82893088 168558209 /nfs/dbraw/zinc/55/82/09/168558209.db2.gz LSPRTGFBSCUGCM-LURJTMIESA-N 0 0 193.271 2.627 10 10 AFCERN C[C@H]1C[C@H](C)Nc2ccccc2N1 53995145 168659100 /nfs/dbraw/zinc/65/91/00/168659100.db2.gz QRAUFFKHTOMHCX-IUCAKERBSA-N 0 0 176.263 2.691 10 10 AFCERN Cc1cc(Cl)cc(NN=O)c1N 2379222 168760065 /nfs/dbraw/zinc/76/00/65/168760065.db2.gz BHJLSMBPJZDKDR-UHFFFAOYSA-N 0 0 185.614 2.704 10 10 AFCERN Cc1cc(OC2CC2)ccc1N(C)C 95713192 168776079 /nfs/dbraw/zinc/77/60/79/168776079.db2.gz XABZZWUDQMTWMW-UHFFFAOYSA-N 0 0 191.274 2.602 10 10 AFCERN Cc1ccc(C(=O)CN=[N+]=[N-])cc1C 108412746 168798800 /nfs/dbraw/zinc/79/88/00/168798800.db2.gz UMMQRYOPJQEYOS-UHFFFAOYSA-N 0 0 189.218 2.796 10 10 AFCERN Cc1ccc(Nc2ccc(N)cc2)nc1 19438189 168828175 /nfs/dbraw/zinc/82/81/75/168828175.db2.gz IRGGGVPSRVETFE-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN Cc1sc(N)nc1-c1ccsc1 41656272 169015518 /nfs/dbraw/zinc/01/55/18/169015518.db2.gz IFNUGUQABNHAHT-UHFFFAOYSA-N 0 0 196.300 2.762 10 10 AFCERN Clc1cc(Cl)c2nonc2c1 196042995 169021618 /nfs/dbraw/zinc/02/16/18/169021618.db2.gz UGOWYBDTEJWFIB-UHFFFAOYSA-N 0 0 189.001 2.530 10 10 AFCERN Clc1cc2nonc2cc1Cl 5426040 169022024 /nfs/dbraw/zinc/02/20/24/169022024.db2.gz YQPCWPICZLWNFO-UHFFFAOYSA-N 0 0 189.001 2.530 10 10 AFCERN Cn1ccnc1/N=N/c1ccccc1 33791960 169052121 /nfs/dbraw/zinc/05/21/21/169052121.db2.gz FLAQUJIURZWQSH-OUKQBFOZSA-N 0 0 186.218 2.836 10 10 AFCERN N=Nc1ccc(C(F)(F)F)cn1 71788736 169145526 /nfs/dbraw/zinc/14/55/26/169145526.db2.gz HXRFUVVIEALKJY-UHFFFAOYSA-N 0 0 175.113 2.763 10 10 AFCERN Nc1ccc(Nc2ccccc2N)cc1 262111 169292606 /nfs/dbraw/zinc/29/26/06/169292606.db2.gz DDLOISMWPUUWPL-UHFFFAOYSA-N 0 0 199.257 2.595 10 10 AFCERN Nc1ccc(Oc2ccoc2)cc1 39089933 169292911 /nfs/dbraw/zinc/29/29/11/169292911.db2.gz FHBNMCMRAPRVMO-UHFFFAOYSA-N 0 0 175.187 2.654 10 10 AFCERN Nc1ccc(NC2CCCC2)cc1 26515942 169293188 /nfs/dbraw/zinc/29/31/88/169293188.db2.gz XXQWAUDSOHDXNQ-UHFFFAOYSA-N 0 0 176.263 2.623 10 10 AFCERN Nc1ccc(Nc2cccc(N)c2)cc1 34268711 169293192 /nfs/dbraw/zinc/29/31/92/169293192.db2.gz SAFZWWGZNZLALU-UHFFFAOYSA-N 0 0 199.257 2.595 10 10 AFCERN Nc1cccc(Cl)c1NC1CCC1 52207434 169296659 /nfs/dbraw/zinc/29/66/59/169296659.db2.gz JWRDSYUFFLQTDU-UHFFFAOYSA-N 0 0 196.681 2.887 10 10 AFCERN NC1SC(c2ccccc2)=CC1=O 75580213 169311816 /nfs/dbraw/zinc/31/18/16/169311816.db2.gz SLUAPSLBKHRZSH-UHFFFAOYSA-N 0 0 191.255 2.703 10 10 AFCERN S=C(c1ccccc1)c1ccc[nH]1 199195912 169461835 /nfs/dbraw/zinc/46/18/35/169461835.db2.gz IGMQUELHLQAWLA-UHFFFAOYSA-N 0 0 187.267 2.781 10 10 AFCERN Cc1ccccc1Nc1ccc(N)cn1 8416214 171021586 /nfs/dbraw/zinc/02/15/86/171021586.db2.gz OMPYGHBVZDGXAT-UHFFFAOYSA-N 0 0 199.257 2.716 10 10 AFCERN Nc1ccc(Cc2cccs2)cc1 19780203 171036148 /nfs/dbraw/zinc/03/61/48/171036148.db2.gz PIJZLXNJWCKMSA-UHFFFAOYSA-N 0 0 189.283 2.921 10 10 in-vitro AFCERN [N-]=[N+]=NC=Cc1ccccc1 39147450 171076767 /nfs/dbraw/zinc/07/67/67/171076767.db2.gz DDOSYAJVNWEFNC-VOTSOKGWSA-N 0 0 145.165 2.968 10 10 AFCERN CC(=O)C(=O)c1ccc(C(C)C)cc1 58521216 171101646 /nfs/dbraw/zinc/10/16/46/171101646.db2.gz UJIBWELDLLYESZ-UHFFFAOYSA-N 0 0 190.242 2.582 10 10 AFCERN C[C@@H]1CNc2ccccc2N[C@@H]1C 165834359 344271134 /nfs/dbraw/zinc/27/11/34/344271134.db2.gz DJVUCBROWSXUDQ-RKDXNWHRSA-N 0 0 176.263 2.549 10 10 AFCERN C[C@H]1CNc2ccccc2N[C@H]1C 165834721 344271140 /nfs/dbraw/zinc/27/11/40/344271140.db2.gz DJVUCBROWSXUDQ-IUCAKERBSA-N 0 0 176.263 2.549 10 10 AFCERN Cn1cncc1/N=N/c1ccccc1 200226278 344362987 /nfs/dbraw/zinc/36/29/87/344362987.db2.gz WVCNDLFWOJVXGP-OUKQBFOZSA-N 0 0 186.218 2.836 10 10 AFCERN CN(c1ccc(N)cc1)C(C)(C)C 203973286 344368828 /nfs/dbraw/zinc/36/88/28/344368828.db2.gz KIBBBQFAOGQEDH-UHFFFAOYSA-N 0 0 178.279 2.504 10 10 AFCERN CCc1[nH]nc(C2CC2)c1CN=[N+]=[N-] 409441085 346706033 /nfs/dbraw/zinc/70/60/33/346706033.db2.gz QDLNTDJQSXYBBR-UHFFFAOYSA-N 0 0 191.238 2.660 10 10 AFCERN C[C@H]1C[C@@H](C)Nc2ccccc2N1 5319986 343001042 /nfs/dbraw/zinc/00/10/42/343001042.db2.gz QRAUFFKHTOMHCX-DTORHVGOSA-N 0 0 176.263 2.691 10 10 AFCERN CC/C=C/c1ccc(O)c(O)c1 34463645 343119702 /nfs/dbraw/zinc/11/97/02/343119702.db2.gz NKQXNJLAMGMXAM-ONEGZZNKSA-N 0 0 164.204 2.521 10 10 AFCERN CC(C)[C@H](C)Nc1ccc(N)cc1 34958857 343126494 /nfs/dbraw/zinc/12/64/94/343126494.db2.gz SBLYOJDSKKKNAX-VIFPVBQESA-N 0 0 178.279 2.725 10 10 AFCERN CCC(C)(C)Nc1ccc(N)cc1 34964364 343126749 /nfs/dbraw/zinc/12/67/49/343126749.db2.gz PURSCIIOBJGITK-UHFFFAOYSA-N 0 0 178.279 2.869 10 10 AFCERN CC[C@@H]1CCCN1c1ccc(N)cc1 37912909 343180904 /nfs/dbraw/zinc/18/09/04/343180904.db2.gz HUNVOJZURTUYTF-LLVKDONJSA-N 0 0 190.290 2.648 10 10 AFCERN CC[C@H]1CCCN1c1ccc(N)cc1 37912910 343181115 /nfs/dbraw/zinc/18/11/15/343181115.db2.gz HUNVOJZURTUYTF-NSHDSACASA-N 0 0 190.290 2.648 10 10 AFCERN CC(C)(C)C=CN=[N+]=[N-] 39184539 343205112 /nfs/dbraw/zinc/20/51/12/343205112.db2.gz TVTROXZINCQRLL-SNAWJCMRSA-N 0 0 125.175 2.857 10 10 AFCERN CC(=S)C=C(O)c1ccccc1 39261269 343208976 /nfs/dbraw/zinc/20/89/76/343208976.db2.gz GSYRPCQXZKTXHY-UHFFFAOYSA-N 0 0 178.256 2.649 10 10 AFCERN CC(=S)C1CCCCC1 39475573 343213037 /nfs/dbraw/zinc/21/30/37/343213037.db2.gz FIWWESNFPXEQMT-UHFFFAOYSA-N 0 0 142.267 2.957 10 10 AFCERN C[C@H]1C[C@H]1Nc1c(N)cccc1Cl 52273636 343303331 /nfs/dbraw/zinc/30/33/31/343303331.db2.gz QJBDGCHHUNBDNF-IMTBSYHQSA-N 0 0 196.681 2.743 10 10 AFCERN C[C@H](C1CC1)N(C)c1ccc(N)cc1 57557207 343337603 /nfs/dbraw/zinc/33/76/03/343337603.db2.gz URNAFHVOARVFFA-SECBINFHSA-N 0 0 190.290 2.504 10 10 AFCERN CC(C)[NH2+][C@H](C)c1ccc(F)cc1[O-] 62744695 343378698 /nfs/dbraw/zinc/37/86/98/343378698.db2.gz FKTLMIQEFWCERQ-MRVPVSSYSA-N 0 0 197.253 2.590 10 10 AFCERN CC(C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] 62744694 343378922 /nfs/dbraw/zinc/37/89/22/343378922.db2.gz FKTLMIQEFWCERQ-QMMMGPOBSA-N 0 0 197.253 2.590 10 10 AFCERN CC1(C)CCCN1c1ccc(N)cc1 63066295 343399649 /nfs/dbraw/zinc/39/96/49/343399649.db2.gz ZYXMKIQQLRTPMH-UHFFFAOYSA-N 0 0 190.290 2.648 10 10 AFCERN C[C@@H]1CCC[C@@H]1Nc1ccc(N)cc1 70828179 343534286 /nfs/dbraw/zinc/53/42/86/343534286.db2.gz WXECIIUUAAKHCJ-SKDRFNHKSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@H]1CCC[C@H]1Nc1ccc(N)cc1 70828188 343534351 /nfs/dbraw/zinc/53/43/51/343534351.db2.gz WXECIIUUAAKHCJ-JOYOIKCWSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@H]1CCC[C@@H]1Nc1ccc(N)cc1 70828182 343534413 /nfs/dbraw/zinc/53/44/13/343534413.db2.gz WXECIIUUAAKHCJ-CABZTGNLSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H]1CCC[C@H]1Nc1ccc(N)cc1 70828184 343534426 /nfs/dbraw/zinc/53/44/26/343534426.db2.gz WXECIIUUAAKHCJ-BXKDBHETSA-N 0 0 190.290 2.869 10 10 AFCERN CN(C)/C=C/C(=S)c1cccs1 100294444 343714785 /nfs/dbraw/zinc/71/47/85/343714785.db2.gz MBSHHNIEQIPWMI-AATRIKPKSA-N 0 0 197.328 2.541 10 10 AFCERN c1ccc2c(c1)NCC[C@@H](C1CC1)N2 107133591 343743224 /nfs/dbraw/zinc/74/32/24/343743224.db2.gz VDQZBJBVSTUCDQ-JTQLQIEISA-N 0 0 188.274 2.693 10 10 AFCERN c1ccc2c(c1)NCC[C@H](C1CC1)N2 107133587 343743484 /nfs/dbraw/zinc/74/34/84/343743484.db2.gz VDQZBJBVSTUCDQ-SNVBAGLBSA-N 0 0 188.274 2.693 10 10 AFCERN CC(C)[C@H]1CCNc2ccccc2N1 107134663 343743762 /nfs/dbraw/zinc/74/37/62/343743762.db2.gz LAUVRIPJCQQHRT-SNVBAGLBSA-N 0 0 190.290 2.939 10 10 AFCERN CC(C)[C@@H]1CCNc2ccccc2N1 107134660 343743808 /nfs/dbraw/zinc/74/38/08/343743808.db2.gz LAUVRIPJCQQHRT-JTQLQIEISA-N 0 0 190.290 2.939 10 10 AFCERN Nc1ccc(CCCCF)cc1 107262450 343748583 /nfs/dbraw/zinc/74/85/83/343748583.db2.gz WFESSFGCLIDUGY-UHFFFAOYSA-N 0 0 167.227 2.561 10 10 AFCERN Cc1ccc(C(=O)CN=[N+]=[N-])c(C)c1 108433306 343752825 /nfs/dbraw/zinc/75/28/25/343752825.db2.gz SJGNHMMIUOZFKM-UHFFFAOYSA-N 0 0 189.218 2.796 10 10 AFCERN Cc1ccc(C)c(C(=O)CN=[N+]=[N-])c1 108433292 343752918 /nfs/dbraw/zinc/75/29/18/343752918.db2.gz ABGNEDNKOPTYKP-UHFFFAOYSA-N 0 0 189.218 2.796 10 10 AFCERN O=C1CC(=O)c2cc3ccccc3cc21 113267824 343758180 /nfs/dbraw/zinc/75/81/80/343758180.db2.gz YAJKDGXVZVCTKQ-UHFFFAOYSA-N 0 0 196.205 2.609 10 10 AFCERN CCC(C)(C)C(=O)C(=O)C(C)(C)CC 114078398 343761634 /nfs/dbraw/zinc/76/16/34/343761634.db2.gz LKEVUAXJGOXJNP-UHFFFAOYSA-N 0 0 198.306 2.997 10 10 AFCERN O=C1CC(=O)c2c1ccc1ccccc21 116366341 343768947 /nfs/dbraw/zinc/76/89/47/343768947.db2.gz QMNXUENRZFQJOB-UHFFFAOYSA-N 0 0 196.205 2.609 10 10 AFCERN C[C@H]1CC[C@@H](Nc2ccc(N)cc2)C1 128296607 343827918 /nfs/dbraw/zinc/82/79/18/343827918.db2.gz IXRBEJCGOXAWPX-JOYOIKCWSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H]1CC[C@@H](Nc2ccc(N)cc2)C1 128296390 343828044 /nfs/dbraw/zinc/82/80/44/343828044.db2.gz IXRBEJCGOXAWPX-BXKDBHETSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H]1CC[C@H](Nc2ccc(N)cc2)C1 128295985 343828167 /nfs/dbraw/zinc/82/81/67/343828167.db2.gz IXRBEJCGOXAWPX-SKDRFNHKSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@H]1CC[C@H](Nc2ccc(N)cc2)C1 128296194 343828230 /nfs/dbraw/zinc/82/82/30/343828230.db2.gz IXRBEJCGOXAWPX-CABZTGNLSA-N 0 0 190.290 2.869 10 10 AFCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccc(F)cc1 130731298 343873878 /nfs/dbraw/zinc/87/38/78/343873878.db2.gz ZKGYQNHWDKSLLB-ZCFIWIBFSA-N 0 0 193.181 2.707 10 10 AFCERN Cc1ccc(C(=O)[C@H](C)N=[N+]=[N-])cc1 130741151 343874474 /nfs/dbraw/zinc/87/44/74/343874474.db2.gz IPHHKMBDHWAUDE-QMMMGPOBSA-N 0 0 189.218 2.877 10 10 AFCERN Cc1ccc(C(=O)[C@@H](C)N=[N+]=[N-])cc1 130740904 343874679 /nfs/dbraw/zinc/87/46/79/343874679.db2.gz IPHHKMBDHWAUDE-MRVPVSSYSA-N 0 0 189.218 2.877 10 10 AFCERN CC[N@H+](C)[C@@H](C)c1ccc(F)cc1[O-] 132542730 343900159 /nfs/dbraw/zinc/90/01/59/343900159.db2.gz VWTYUHHBZHOFSX-QMMMGPOBSA-N 0 0 197.253 2.544 10 10 AFCERN CC[N@H+](C)[C@H](C)c1ccc(F)cc1[O-] 132542973 343900166 /nfs/dbraw/zinc/90/01/66/343900166.db2.gz VWTYUHHBZHOFSX-MRVPVSSYSA-N 0 0 197.253 2.544 10 10 AFCERN c1ccc2c(c1)NCC1(CCC1)CN2 138720631 343989845 /nfs/dbraw/zinc/98/98/45/343989845.db2.gz NLEQWTSFSBVSPG-UHFFFAOYSA-N 0 0 188.274 2.694 10 10 AFCERN C/C=C/c1ccc(N(C)C)cc1 142315183 344011779 /nfs/dbraw/zinc/01/17/79/344011779.db2.gz OYFKYCAPFLFPGI-SNAWJCMRSA-N 0 0 161.248 2.786 10 10 AFCERN CC(C)(C)[C@H]1CNc2ccccc2N1 142472371 344012943 /nfs/dbraw/zinc/01/29/43/344012943.db2.gz NXALAYOFOAIYCZ-LLVKDONJSA-N 0 0 190.290 2.939 10 10 AFCERN C/C=C\c1ccc(N(C)C)cc1 143034691 344016349 /nfs/dbraw/zinc/01/63/49/344016349.db2.gz OYFKYCAPFLFPGI-PLNGDYQASA-N 0 0 161.248 2.786 10 10 AFCERN CCc1csc2cc(O)c(O)cc12 149750031 344070654 /nfs/dbraw/zinc/07/06/54/344070654.db2.gz SFQMJDSSALOAKK-UHFFFAOYSA-N 0 0 194.255 2.875 10 10 AFCERN C[C@H]1CNc2ccccc2N[C@@H]1C 165834487 344271097 /nfs/dbraw/zinc/27/10/97/344271097.db2.gz DJVUCBROWSXUDQ-DTWKUNHWSA-N 0 0 176.263 2.549 10 10 AFCERN C[C@@H]1Nc2ccccc2NC[C@H]1C 165834595 344271172 /nfs/dbraw/zinc/27/11/72/344271172.db2.gz DJVUCBROWSXUDQ-BDAKNGLRSA-N 0 0 176.263 2.549 10 10 AFCERN Cn1ccnc1/N=N\c1ccccc1 169555840 344350878 /nfs/dbraw/zinc/35/08/78/344350878.db2.gz FLAQUJIURZWQSH-SEYXRHQNSA-N 0 0 186.218 2.836 10 10 AFCERN CN(C)c1ccc(/C=C/F)cc1 198865198 344360660 /nfs/dbraw/zinc/36/06/60/344360660.db2.gz RBWOTSSVHCJMKY-BQYQJAHWSA-N 0 0 165.211 2.693 10 10 AFCERN Cn1cnc(/N=N/c2ccccc2)c1 200226187 344362881 /nfs/dbraw/zinc/36/28/81/344362881.db2.gz SVBOJUFXLRLJAC-OUKQBFOZSA-N 0 0 186.218 2.836 10 10 AFCERN C[Si](C)(C)Cc1ccc(N)cc1 201118010 344364124 /nfs/dbraw/zinc/36/41/24/344364124.db2.gz PCHSREYFWUNJKX-UHFFFAOYSA-N 0 0 179.339 2.689 10 10 AFCERN CC(C)(C)Sc1ncc(N)s1 226767808 344513179 /nfs/dbraw/zinc/51/31/79/344513179.db2.gz GQSNSAVXMQNOHR-UHFFFAOYSA-N 0 0 188.321 2.616 10 10 AFCERN CC[C@H](C)Sc1ncc(N)s1 226767783 344513276 /nfs/dbraw/zinc/51/32/76/344513276.db2.gz GBXSOZFMRFWBJX-YFKPBYRVSA-N 0 0 188.321 2.616 10 10 AFCERN CC[C@@H](C)Sc1ncc(N)s1 226767776 344513287 /nfs/dbraw/zinc/51/32/87/344513287.db2.gz GBXSOZFMRFWBJX-RXMQYKEDSA-N 0 0 188.321 2.616 10 10 AFCERN CC1(Nc2ccc(N)cc2)CCC1 228830579 344569476 /nfs/dbraw/zinc/56/94/76/344569476.db2.gz OERPQVKDGLPBQO-UHFFFAOYSA-N 0 0 176.263 2.623 10 10 AFCERN CC(C)=CCNc1ccc(N)cc1 228902828 344574444 /nfs/dbraw/zinc/57/44/44/344574444.db2.gz DDEFAWDPJFYWAT-UHFFFAOYSA-N 0 0 176.263 2.647 10 10 AFCERN Cc1cccc([C@H]2CCCC[NH2+]2)c1O 238515730 344810197 /nfs/dbraw/zinc/81/01/97/344810197.db2.gz BKOBTNBPPAXWFJ-LLVKDONJSA-N 0 0 191.274 2.515 10 10 AFCERN C[C@H]1CCN(c2ccc(N)cc2)[C@@H]1C 306556552 345432135 /nfs/dbraw/zinc/43/21/35/345432135.db2.gz MSGRWZLXRAFULD-VHSXEESVSA-N 0 0 190.290 2.504 10 10 AFCERN C[C@H]1[C@H](C)CCN1c1ccc(N)cc1 306556553 345432194 /nfs/dbraw/zinc/43/21/94/345432194.db2.gz MSGRWZLXRAFULD-ZJUUUORDSA-N 0 0 190.290 2.504 10 10 AFCERN C[C@H]1CCN(c2ccc(N)cc2)[C@H]1C 306556551 345432392 /nfs/dbraw/zinc/43/23/92/345432392.db2.gz MSGRWZLXRAFULD-UWVGGRQHSA-N 0 0 190.290 2.504 10 10 AFCERN C[C@@H]1CCN(c2ccc(N)cc2)[C@@H]1C 306556550 345432519 /nfs/dbraw/zinc/43/25/19/345432519.db2.gz MSGRWZLXRAFULD-NXEZZACHSA-N 0 0 190.290 2.504 10 10 AFCERN CC[C@@]1(C)C[C@H]1Nc1ccc(N)cc1 306585575 345461989 /nfs/dbraw/zinc/46/19/89/345461989.db2.gz SMVNWXTTZCDUKW-NEPJUHHUSA-N 0 0 190.290 2.869 10 10 AFCERN CC[C@@]1(C)C[C@@H]1Nc1ccc(N)cc1 306585577 345462021 /nfs/dbraw/zinc/46/20/21/345462021.db2.gz SMVNWXTTZCDUKW-RYUDHWBXSA-N 0 0 190.290 2.869 10 10 AFCERN CC[C@]1(C)C[C@@H]1Nc1ccc(N)cc1 306585576 345462042 /nfs/dbraw/zinc/46/20/42/345462042.db2.gz SMVNWXTTZCDUKW-NWDGAFQWSA-N 0 0 190.290 2.869 10 10 AFCERN CC[C@]1(C)C[C@H]1Nc1ccc(N)cc1 306585578 345462286 /nfs/dbraw/zinc/46/22/86/345462286.db2.gz SMVNWXTTZCDUKW-VXGBXAGGSA-N 0 0 190.290 2.869 10 10 AFCERN Cc1cc(-c2csc(N)n2)cs1 306650171 345517140 /nfs/dbraw/zinc/51/71/40/345517140.db2.gz FFBPXBPHJGRWAO-UHFFFAOYSA-N 0 0 196.300 2.762 10 10 AFCERN CC(C)C[C@@H]([NH3+])c1cccc(F)c1[O-] 306660938 345525164 /nfs/dbraw/zinc/52/51/64/345525164.db2.gz RDVKLSDZAYFDOL-SNVBAGLBSA-N 0 0 197.253 2.577 10 10 AFCERN CC(C)C[C@H]([NH3+])c1cccc(F)c1[O-] 306660937 345525331 /nfs/dbraw/zinc/52/53/31/345525331.db2.gz RDVKLSDZAYFDOL-JTQLQIEISA-N 0 0 197.253 2.577 10 10 AFCERN CCC1(Nc2ccc(N)cc2)CC1 307359055 345993447 /nfs/dbraw/zinc/99/34/47/345993447.db2.gz BDUCCCWXVWBGOP-UHFFFAOYSA-N 0 0 176.263 2.623 10 10 AFCERN CCC[C@H](NO)c1ccc(C)cc1O 308373932 346293970 /nfs/dbraw/zinc/29/39/70/346293970.db2.gz IEYUKAYSCRUBSA-JTQLQIEISA-N 0 0 195.262 2.521 10 10 AFCERN CCCC[C@H](NO)c1ccccc1O 308378874 346294601 /nfs/dbraw/zinc/29/46/01/346294601.db2.gz AYVHMFQDROQDRA-JTQLQIEISA-N 0 0 195.262 2.602 10 10 AFCERN CCC[C@@H](NO)c1ccc(C)cc1O 308389958 346296738 /nfs/dbraw/zinc/29/67/38/346296738.db2.gz IEYUKAYSCRUBSA-SNVBAGLBSA-N 0 0 195.262 2.521 10 10 AFCERN CCCC[C@@H](NO)c1ccccc1O 308525764 346310455 /nfs/dbraw/zinc/31/04/55/346310455.db2.gz AYVHMFQDROQDRA-SNVBAGLBSA-N 0 0 195.262 2.602 10 10 AFCERN [N-]=[N+]=NCc1c[nH]nc1C1CCCC1 409438287 346702375 /nfs/dbraw/zinc/70/23/75/346702375.db2.gz CGGSCNDXKSJCJU-UHFFFAOYSA-N 0 0 191.238 2.878 10 10 AFCERN Cc1[nH]nc(CC(C)C)c1CN=[N+]=[N-] 409439155 346703079 /nfs/dbraw/zinc/70/30/79/346703079.db2.gz HKIJVKWUZKBFQW-UHFFFAOYSA-N 0 0 193.254 2.727 10 10 AFCERN [N-]=[N+]=NCc1c[nH]nc1-c1ccccc1 409439536 346703643 /nfs/dbraw/zinc/70/36/43/346703643.db2.gz IVWMOYTWLXLNEQ-UHFFFAOYSA-N 0 0 199.217 2.887 10 10 AFCERN Cc1[nH]nc(C2CCC2)c1CN=[N+]=[N-] 409440719 346705369 /nfs/dbraw/zinc/70/53/69/346705369.db2.gz OFMMEQFVAOWKQA-UHFFFAOYSA-N 0 0 191.238 2.796 10 10 AFCERN CCc1[nH]nc(C(C)C)c1CN=[N+]=[N-] 409441027 346705963 /nfs/dbraw/zinc/70/59/63/346705963.db2.gz PHAMBQXTBLMYLX-UHFFFAOYSA-N 0 0 193.254 2.906 10 10 AFCERN Cc1[nH]nc(C(C)C)c1CN=[N+]=[N-] 409442339 346707478 /nfs/dbraw/zinc/70/74/78/346707478.db2.gz YYMKAUXJERGGTP-UHFFFAOYSA-N 0 0 179.227 2.652 10 10 AFCERN [N-]=[N+]=NCc1cc(-c2ccccc2)n[nH]1 409443435 346708754 /nfs/dbraw/zinc/70/87/54/346708754.db2.gz MWLYIBTZFKFPAX-UHFFFAOYSA-N 0 0 199.217 2.887 10 10 AFCERN Cn1cncc1/N=N\c1ccccc1 584601160 346720510 /nfs/dbraw/zinc/72/05/10/346720510.db2.gz WVCNDLFWOJVXGP-SEYXRHQNSA-N 0 0 186.218 2.836 10 10 AFCERN Cc1c(C)n(C)c2ccc(F)cc12 584638268 346738332 /nfs/dbraw/zinc/73/83/32/346738332.db2.gz JUKHYEMVFIHYLR-UHFFFAOYSA-N 0 0 177.222 2.934 10 10 AFCERN O=C1C=CSC1c1cccnc1 334510 351276035 /nfs/dbraw/zinc/27/60/35/351276035.db2.gz NHTCTZKMVWBPLP-UHFFFAOYSA-N 0 0 177.228 2.516 10 10 AFCERN O=C1C=CSC1c1ccncc1 334581 351276165 /nfs/dbraw/zinc/27/61/65/351276165.db2.gz NYBYTAAKHFSCQJ-UHFFFAOYSA-N 0 0 177.228 2.516 10 10 AFCERN c1ccc(/N=N/c2ncc[nH]2)cc1 4738145 351331921 /nfs/dbraw/zinc/33/19/21/351331921.db2.gz IWKTVWFSQDLTHC-OUKQBFOZSA-N 0 0 172.191 2.825 10 10 AFCERN CN/N=N\c1ccc(Cl)cc1 5132992 351338638 /nfs/dbraw/zinc/33/86/38/351338638.db2.gz VIOUCROVGDHEKX-UHFFFAOYSA-N 0 0 169.615 2.558 10 10 AFCERN c1ccc(/N=N/N2CCCC2)cc1 17302418 351382455 /nfs/dbraw/zinc/38/24/55/351382455.db2.gz DRVHPVUGSNNFAR-VAWYXSNFSA-N 0 0 175.235 2.781 10 10 AFCERN CC(C)CCNc1ccc(N)cc1 20382842 351404126 /nfs/dbraw/zinc/40/41/26/351404126.db2.gz TWQDBEIDSGKPKV-UHFFFAOYSA-N 0 0 178.279 2.727 10 10 AFCERN c1cc2c3c(cccc3c1)NCN2 36724688 351458910 /nfs/dbraw/zinc/45/89/10/351458910.db2.gz PWDUSMIDLAJXPJ-UHFFFAOYSA-N 0 0 170.215 2.635 10 10 AFCERN c1cncc(/N=N\Nc2cccnc2)c1 39117433 351493866 /nfs/dbraw/zinc/49/38/66/351493866.db2.gz HLAYMWRBDYMUFD-UHFFFAOYSA-N 0 0 199.217 2.587 10 10 AFCERN C[C@@H]1C[C@@H]1Nc1c(N)cccc1Cl 52273631 351566146 /nfs/dbraw/zinc/56/61/46/351566146.db2.gz QJBDGCHHUNBDNF-MUWHJKNJSA-N 0 0 196.681 2.743 10 10 AFCERN C[C@@H]1C[C@@H](C)Nc2ccccc2N1 53995146 351571381 /nfs/dbraw/zinc/57/13/81/351571381.db2.gz QRAUFFKHTOMHCX-RKDXNWHRSA-N 0 0 176.263 2.691 10 10 AFCERN CC(C)C[C@H]1CNc2ccccc2N1 76887694 351625400 /nfs/dbraw/zinc/62/54/00/351625400.db2.gz KOUOWTOAWJUDNH-JTQLQIEISA-N 0 0 190.290 2.939 10 10 AFCERN c1ccc2c(c1)N[C@H]1CCCC[C@@H]1N2 95923004 351675331 /nfs/dbraw/zinc/67/53/31/351675331.db2.gz GNBVLYVUKDSKIM-RYUDHWBXSA-N 0 0 188.274 2.835 10 10 AFCERN c1ccc2c(c1)N[C@H]1CCCC[C@H]1N2 95923003 351675807 /nfs/dbraw/zinc/67/58/07/351675807.db2.gz GNBVLYVUKDSKIM-TXEJJXNPSA-N 0 0 188.274 2.835 10 10 AFCERN c1ccc2c(c1)N[C@@H]1CCCC[C@H]1N2 95923005 351675810 /nfs/dbraw/zinc/67/58/10/351675810.db2.gz GNBVLYVUKDSKIM-VXGBXAGGSA-N 0 0 188.274 2.835 10 10 AFCERN CCN(C)c1ccc2c(c1)CCC2 259154117 351870223 /nfs/dbraw/zinc/87/02/23/351870223.db2.gz SJLAHMVQTXEICX-UHFFFAOYSA-N 0 0 175.275 2.631 10 10 AFCERN Nc1ccc(COCCCCF)cc1 308526211 573239499 /nfs/dbraw/zinc/23/94/99/573239499.db2.gz IZAHTRPKEPWFPI-UHFFFAOYSA-N 0 0 197.253 2.535 10 10 AFCERN Cc1ccc(C)n1-c1cccc(C=O)c1 74235984 573273462 /nfs/dbraw/zinc/27/34/62/573273462.db2.gz SVRLNMFKMPDWFE-UHFFFAOYSA-N 0 0 199.253 2.907 10 10 AFCERN CCc1cc(O)c(O)c2c1CC[C@H]2C 238335671 573298481 /nfs/dbraw/zinc/29/84/81/573298481.db2.gz FKFDADTUQKPYJQ-SSDOTTSWSA-N 0 0 192.258 2.710 10 10 AFCERN CCc1cc2ccccc2c(O)c1O 117257579 573326305 /nfs/dbraw/zinc/32/63/05/573326305.db2.gz WGJASAQMJOYRKQ-UHFFFAOYSA-N 0 0 188.226 2.813 10 10 AFCERN C=C(N=[N+]=[N-])c1ccccc1OC 238342684 573328863 /nfs/dbraw/zinc/32/88/63/573328863.db2.gz CLANMNBYNZRASP-UHFFFAOYSA-N 0 0 175.191 2.976 10 10 AFCERN CCCC=CC=C(N=[N+]=[N-])C(=O)OC 308371380 573379482 /nfs/dbraw/zinc/37/94/82/573379482.db2.gz QCSSHONRJPSCDP-MDAAKZFYSA-N 0 0 195.222 2.710 10 10 AFCERN CCc1cc(Cl)c([O-])c([C@H](C)[NH3+])c1 211767067 573446827 /nfs/dbraw/zinc/44/68/27/573446827.db2.gz CRIRBUDEVWCMAB-LURJTMIESA-N 0 0 199.681 2.628 10 10 AFCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccccc1F 238409103 573469301 /nfs/dbraw/zinc/46/93/01/573469301.db2.gz ZISZSGZPSATOEE-ZCFIWIBFSA-N 0 0 193.181 2.707 10 10 AFCERN CC[C@@H](C)[C@H]1CNc2ccccc2N1 83823985 573663846 /nfs/dbraw/zinc/66/38/46/573663846.db2.gz MDIYIAUXENMVQO-BXKDBHETSA-N 0 0 190.290 2.939 10 10 AFCERN C/C(Cl)=C/COc1ccc(N)cc1 238480939 573697067 /nfs/dbraw/zinc/69/70/67/573697067.db2.gz UWIUIMIVCQPLHX-VURMDHGXSA-N 0 0 197.665 2.790 10 10 AFCERN c1ccc2c(c1)NCCCCCN2 238016266 573706665 /nfs/dbraw/zinc/70/66/65/573706665.db2.gz SLWAUDVDHBLHDK-UHFFFAOYSA-N 0 0 176.263 2.694 10 10 AFCERN CCN(C)c1ccc(OC)c(C)c1C 259191998 573805123 /nfs/dbraw/zinc/80/51/23/573805123.db2.gz VYBLCXWYSYXHGD-UHFFFAOYSA-N 0 0 193.290 2.768 10 10 AFCERN CCc1cc(N(C)CC)ccc1OC 258959734 573807748 /nfs/dbraw/zinc/80/77/48/573807748.db2.gz APBOAJMXAWGMMM-UHFFFAOYSA-N 0 0 193.290 2.714 10 10 AFCERN CC(C)(C)[C@@H]([NH3+])c1ccc(F)cc1[O-] 238140066 573826362 /nfs/dbraw/zinc/82/63/62/573826362.db2.gz MWDYFWSBICZFKN-JTQLQIEISA-N 0 0 197.253 2.577 10 10 AFCERN CC1(C)CCN(c2ccc(N)cc2)C1 87232421 573846628 /nfs/dbraw/zinc/84/66/28/573846628.db2.gz ZIFSKTYQGDHGBG-UHFFFAOYSA-N 0 0 190.290 2.505 10 10 AFCERN c1ccc2c(c1)NC[C@H]1CCC[C@@H]1N2 87261565 573858912 /nfs/dbraw/zinc/85/89/12/573858912.db2.gz JVUVBPRUTYTTTE-ZJUUUORDSA-N 0 0 188.274 2.693 10 10 AFCERN CCOc1ccc(N(C)CC)cc1F 259215634 573865324 /nfs/dbraw/zinc/86/53/24/573865324.db2.gz XLLAVQNMMIBYRI-UHFFFAOYSA-N 0 0 197.253 2.681 10 10 AFCERN Cc1cn(-c2ccc(N)cc2)cc1C 238551356 573875892 /nfs/dbraw/zinc/87/58/92/573875892.db2.gz MSXLWAJHUJKNRU-UHFFFAOYSA-N 0 0 186.258 2.676 10 10 AFCERN CC(C)C(=S)[C@@H](O)c1ccccc1 238205492 573948164 /nfs/dbraw/zinc/94/81/64/573948164.db2.gz UMWWDNSMIIWGSB-JTQLQIEISA-N 0 0 194.299 2.746 10 10 AFCERN Cc1cc2c(C)c(O)c(O)c(C)c2[nH]1 112998515 574044828 /nfs/dbraw/zinc/04/48/28/574044828.db2.gz ACSSEOKKUXQFFD-UHFFFAOYSA-N 0 0 191.230 2.504 10 10 AFCERN FC(F)CSc1nccs1 307282780 629758241 /nfs/dbraw/zinc/75/82/41/629758241.db2.gz HQSZLWVYGUTQNZ-UHFFFAOYSA-N 0 0 181.232 2.500 10 10 AFCERN CCC(=O)/N=N/c1ccccc1 238237620 521069631 /nfs/dbraw/zinc/06/96/31/521069631.db2.gz LVIURWIIEJKFJC-ZHACJKMWSA-N 0 0 162.192 2.707 10 10 AFCERN FCCCSc1nccs1 306704482 630131215 /nfs/dbraw/zinc/13/12/15/630131215.db2.gz HMCXCTLGHXSBHO-UHFFFAOYSA-N 0 0 177.269 2.595 10 10 AFCERN CCSCSc1nccs1 307708878 630185097 /nfs/dbraw/zinc/18/50/97/630185097.db2.gz KNXGUIWSCUVNEU-UHFFFAOYSA-N 0 0 191.346 2.946 10 10 AFCERN CC1(CNc2ccc(N)cc2)CCC1 232796773 630204433 /nfs/dbraw/zinc/20/44/33/630204433.db2.gz RZTXAIHAUVREGE-UHFFFAOYSA-N 0 0 190.290 2.871 10 10 AFCERN Nc1ccc(CC2=CCC2)cc1 167222724 527479482 /nfs/dbraw/zinc/47/94/82/527479482.db2.gz NZDIXPYRNHPNGN-UHFFFAOYSA-N 0 0 159.232 2.532 10 10 AFCERN