smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001093676 194022815 /nfs/dbraw/zinc/02/28/15/194022815.db2.gz GGTJUDSVLQQWRX-UHFFFAOYSA-N 0 0 482.453 0.205 40 10 JCCBRN CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O ZINC000003780800 554470961 /nfs/dbraw/zinc/47/09/61/554470961.db2.gz VJZITPJGSQKZMX-XDPRQOKASA-N 0 0 483.473 0.632 40 10 world JCCBRN COc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)CC2)cc1 ZINC000006444379 554538641 /nfs/dbraw/zinc/53/86/41/554538641.db2.gz XGUHKNGUPHHCPP-UHFFFAOYSA-N 0 0 458.544 0.420 40 10 JCCBRN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3cccs3)CC2)cc1 ZINC000009926846 195024819 /nfs/dbraw/zinc/02/48/19/195024819.db2.gz ZDRCOQVTACNHNG-GOSISDBHSA-N 0 0 478.596 0.985 40 10 JCCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(=O)(=O)c3cccs3)CC2)cc1 ZINC000009926847 195024717 /nfs/dbraw/zinc/02/47/17/195024717.db2.gz ZDRCOQVTACNHNG-SFHVURJKSA-N 0 0 478.596 0.985 40 10 JCCBRN NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 ZINC000015218516 555884924 /nfs/dbraw/zinc/88/49/24/555884924.db2.gz NHXZIQDBDDRLNV-JJDSTIRJSA-N 0 0 454.395 0.449 40 10 JCCBRN CNC(=O)NC(=O)Cn1c(=O)/c(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)s/c1=C/C(=O)C(C)(C)C ZINC000033450217 524077736 /nfs/dbraw/zinc/07/77/36/524077736.db2.gz HLTJJEKRIOVMQD-WJEOPBEZSA-N 0 0 489.554 0.564 40 10 JCCBRN COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000034499029 560087225 /nfs/dbraw/zinc/08/72/25/560087225.db2.gz AOWRAYJMTOYETH-SXFAUFNYSA-N 0 0 460.391 0.231 40 10 biogenic,in-vitro JCCBRN COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000041077835 569835820 /nfs/dbraw/zinc/83/58/20/569835820.db2.gz AQSVQTMHKORACN-NJCCHOHYSA-N 0 0 458.499 0.655 40 10 JCCBRN Cc1c(NC(=O)CN(/N=N/c2nonc2N)c2nonc2N)c(=O)n(-c2ccccc2)n1C ZINC000059488301 569605467 /nfs/dbraw/zinc/60/54/67/569605467.db2.gz WIJRSZHSZLQOJS-YYADALCUSA-N 0 0 454.411 0.559 40 10 JCCBRN NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 ZINC000100090063 569752768 /nfs/dbraw/zinc/75/27/68/569752768.db2.gz NHXZIQDBDDRLNV-IAGYGMIVSA-N 0 0 454.395 0.449 40 10 JCCBRN CN(/N=N/c1nonc1NCNc1nonc1/N=N/N(C)c1nonc1N)c1nonc1N ZINC000100927259 569776138 /nfs/dbraw/zinc/77/61/38/569776138.db2.gz SAXATHXOYCETMW-CTVDDJEBSA-N 0 0 462.355 0.135 40 10 JCCBRN CN(C)c1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)NC(N)=O)c2=O)cc1[N+](=O)[O-] ZINC000102923285 569826831 /nfs/dbraw/zinc/82/68/31/569826831.db2.gz HCYUYIGVPXRFQI-HJSNDYAYSA-N 0 0 475.527 0.303 40 10 JCCBRN Nc1ccc(OC(=O)COC(=O)COCCOCC(=O)OCC(=O)Oc2ccc(N)cc2)cc1 ZINC000247536826 570068483 /nfs/dbraw/zinc/06/84/83/570068483.db2.gz ABKRDQYAAPENES-UHFFFAOYSA-N 0 0 476.438 0.482 40 10 JCCBRN NC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br ZINC000409218806 570173687 /nfs/dbraw/zinc/17/36/87/570173687.db2.gz HFXAQMQNYQBCOX-UHFFFAOYSA-N 0 0 463.107 0.990 40 10 JCCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(N)=O ZINC000409227561 570176300 /nfs/dbraw/zinc/17/63/00/570176300.db2.gz ZNPFETNXUGDCKJ-UHFFFAOYSA-N 0 0 461.237 0.078 40 10 JCCBRN NC(=O)COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O ZINC000409255181 570186757 /nfs/dbraw/zinc/18/67/57/570186757.db2.gz HIAPINJKPCUDCW-UHFFFAOYSA-N 0 0 463.107 0.990 40 10 JCCBRN CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)NC1=S ZINC000409375414 1070375641 /nfs/dbraw/zinc/37/56/41/1070375641.db2.gz KLLAYYHACSNIRY-XYOKQWHBSA-N 0 0 468.329 0.943 40 10 JCCBRN Nc1ccc(CN2[C@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc(N)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000575421434 1069728719 /nfs/dbraw/zinc/72/87/19/1069728719.db2.gz QMURCHNMXRQFTA-MYGLTJDJSA-N 0 0 476.624 0.500 40 10 JCCBRN Nc1ccc(CN2[C@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc(N)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000575421445 1069728911 /nfs/dbraw/zinc/72/89/11/1069728911.db2.gz QMURCHNMXRQFTA-URSFVKLHSA-N 0 0 476.624 0.500 40 10 JCCBRN Nc1ccc(CN2[C@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc(N)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575421446 1069728811 /nfs/dbraw/zinc/72/88/11/1069728811.db2.gz QMURCHNMXRQFTA-YSFYHYPLSA-N 0 0 476.624 0.500 40 10 JCCBRN Nc1ccc(CN2[C@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc(N)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575421447 1069728674 /nfs/dbraw/zinc/72/86/74/1069728674.db2.gz QMURCHNMXRQFTA-ZDNVTZCJSA-N 0 0 476.624 0.500 40 10 JCCBRN CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421570 1069730067 /nfs/dbraw/zinc/73/00/67/1069730067.db2.gz KCORACAIZUAGMH-MOPGFXCFSA-N 0 0 453.542 0.258 40 10 JCCBRN CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421577 1069730013 /nfs/dbraw/zinc/73/00/13/1069730013.db2.gz KCORACAIZUAGMH-OALUTQOASA-N 0 0 453.542 0.258 40 10 JCCBRN CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421578 1069730140 /nfs/dbraw/zinc/73/01/40/1069730140.db2.gz KCORACAIZUAGMH-RBUKOAKNSA-N 0 0 453.542 0.258 40 10 JCCBRN CC(=O)NCc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421579 1069729839 /nfs/dbraw/zinc/72/98/39/1069729839.db2.gz KCORACAIZUAGMH-RTBURBONSA-N 0 0 453.542 0.258 40 10 JCCBRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575426104 1069733414 /nfs/dbraw/zinc/73/34/14/1069733414.db2.gz MOUDPTKIJLUDQV-DLBZAZTESA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575426105 1069733430 /nfs/dbraw/zinc/73/34/30/1069733430.db2.gz MOUDPTKIJLUDQV-IAGOWNOFSA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426106 1069733250 /nfs/dbraw/zinc/73/32/50/1069733250.db2.gz MOUDPTKIJLUDQV-IRXDYDNUSA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426107 1069733404 /nfs/dbraw/zinc/73/34/04/1069733404.db2.gz MOUDPTKIJLUDQV-SJORKVTESA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O ZINC000575426258 1069733283 /nfs/dbraw/zinc/73/32/83/1069733283.db2.gz PUAFHIQDFAIPTR-MSOLQXFVSA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O ZINC000575426259 1069733156 /nfs/dbraw/zinc/73/31/56/1069733156.db2.gz PUAFHIQDFAIPTR-QZTJIDSGSA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O ZINC000575426260 1069733319 /nfs/dbraw/zinc/73/33/19/1069733319.db2.gz PUAFHIQDFAIPTR-ROUUACIJSA-N 0 0 469.541 0.589 40 10 JCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O ZINC000575426261 1069733354 /nfs/dbraw/zinc/73/33/54/1069733354.db2.gz PUAFHIQDFAIPTR-ZWKOTPCHSA-N 0 0 469.541 0.589 40 10 JCCBRN