smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@H]3[C@@H]2OCO[C@H]3COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001596243 551685539 /nfs/dbraw/zinc/68/55/39/551685539.db2.gz GDTIUDCPGLAYJW-CIAFKFPVSA-N 0 0 514.574 1.897 40 30 KDEBRN Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3OCO[C@H]32)cc1 ZINC000003093189 552287002 /nfs/dbraw/zinc/28/70/02/552287002.db2.gz YNZAAATWSNLIAG-ZDNVTZCJSA-N 0 0 514.574 1.897 40 30 KDEBRN N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1Cc1ccco1 ZINC000003260715 552326070 /nfs/dbraw/zinc/32/60/70/552326070.db2.gz HTQISCZBVGKXNS-OYKKKHCWSA-N 0 0 548.602 1.859 40 30 KDEBRN O=S(=O)(c1ccc(/C=N/N=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1 ZINC000003271751 552332041 /nfs/dbraw/zinc/33/20/41/552332041.db2.gz FEOQJTOBSPVASZ-GJHDBBOXSA-N 0 0 506.606 1.181 40 30 KDEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)c1 ZINC000004147801 291725227 /nfs/dbraw/zinc/72/52/27/291725227.db2.gz FQZSPLYNNYOTIN-MYDTUXCISA-N 0 0 534.602 1.868 40 30 biogenic,in-vitro KDEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)c1 ZINC000004147817 552442863 /nfs/dbraw/zinc/44/28/63/552442863.db2.gz GWJIPNBWWZWXKY-UWHLTILDSA-N 0 0 516.547 1.612 40 30 biogenic,in-vitro KDEBRN N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 ZINC000004147876 552442933 /nfs/dbraw/zinc/44/29/33/552442933.db2.gz UXOTXCHXMRMNOT-SEIRJHJZSA-N 0 0 520.531 1.209 40 30 biogenic,in-vitro KDEBRN C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cccs2)[C@H]1O ZINC000004200803 552448412 /nfs/dbraw/zinc/44/84/12/552448412.db2.gz MJBXTURYBZQBOG-XAPVIXHLSA-N 0 0 542.614 1.040 40 30 biogenic,in-vitro KDEBRN C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cccc(F)c2)[C@H]1O ZINC000004200804 291685659 /nfs/dbraw/zinc/68/56/59/291685659.db2.gz RBQPHYYQGTZPHH-UEQSERJNSA-N 0 0 554.575 1.117 40 30 biogenic,in-vitro KDEBRN C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cc(OC)ccc2Br)[C@H]1O ZINC000004221615 552450331 /nfs/dbraw/zinc/45/03/31/552450331.db2.gz OIHRDJITWXEFAX-ZFFYZDHPSA-N 0 0 645.507 1.749 40 30 biogenic,in-vitro KDEBRN C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1O ZINC000004221617 552450280 /nfs/dbraw/zinc/45/02/80/552450280.db2.gz RUBIHTICKFLLKA-UAFMIMERSA-N 0 0 551.438 1.536 40 30 biogenic,in-vitro KDEBRN C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCCNC(C)=O ZINC000004237015 1066432954 /nfs/dbraw/zinc/43/29/54/1066432954.db2.gz BMTXPHWWVMIAEJ-FJPMOXAOSA-N 0 0 508.641 1.936 40 30 biogenic,in-vitro KDEBRN N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)c1 ZINC000004259863 291725190 /nfs/dbraw/zinc/72/51/90/291725190.db2.gz AACYBXPBJBVELT-UWHLTILDSA-N 0 0 500.479 1.447 40 30 biogenic,in-vitro KDEBRN CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000004836283 552488384 /nfs/dbraw/zinc/48/83/84/552488384.db2.gz JEECQCWWSTZDCK-IQZGDKDPSA-N 0 0 556.660 1.322 40 30 investigational KDEBRN C=CCOC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC=C ZINC000004887064 552488657 /nfs/dbraw/zinc/48/86/57/552488657.db2.gz CAIITVOQIKRINR-XLAORIBOSA-N 0 0 562.521 1.408 40 30 KDEBRN C=CCOC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC=C ZINC000004887065 552488653 /nfs/dbraw/zinc/48/86/53/552488653.db2.gz CAIITVOQIKRINR-USTZCAOPSA-N 0 0 562.521 1.408 40 30 KDEBRN C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC=C ZINC000004887066 552488562 /nfs/dbraw/zinc/48/85/62/552488562.db2.gz CAIITVOQIKRINR-XSLAGTTESA-N 0 0 562.521 1.408 40 30 KDEBRN C=CCOC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC=C ZINC000004887067 552488568 /nfs/dbraw/zinc/48/85/68/552488568.db2.gz CAIITVOQIKRINR-MHORFTMASA-N 0 0 562.521 1.408 40 30 KDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@@]1(CO1)[C@@H]1[C@H](OC(=O)/C(=C/C)CO)C=C(C)[C@@H]21 ZINC000005023751 552492138 /nfs/dbraw/zinc/49/21/38/552492138.db2.gz ARVIDAQMVLXQIX-OTSHOJLBSA-N 0 0 516.543 1.721 40 30 KDEBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000005085469 552493487 /nfs/dbraw/zinc/49/34/87/552493487.db2.gz HUDHPOXZMUHYAB-DWPFOSFGSA-N 0 0 542.541 1.290 40 30 KDEBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000005085470 552493468 /nfs/dbraw/zinc/49/34/68/552493468.db2.gz HUDHPOXZMUHYAB-WZDFSSAISA-N 0 0 542.541 1.290 40 30 KDEBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000005085471 552493451 /nfs/dbraw/zinc/49/34/51/552493451.db2.gz HUDHPOXZMUHYAB-UDWCJFKDSA-N 0 0 542.541 1.290 40 30 KDEBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/[O-])C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005085473 552493721 /nfs/dbraw/zinc/49/37/21/552493721.db2.gz HUDHPOXZMUHYAB-JYBPCKLXSA-N 0 0 542.541 1.290 40 30 KDEBRN N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000005413776 291725196 /nfs/dbraw/zinc/72/51/96/291725196.db2.gz ZFQUNIGWPOZYJR-ZRGHVXQMSA-N 0 0 507.528 1.669 40 30 biogenic,in-vitro KDEBRN CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496324 552503669 /nfs/dbraw/zinc/50/36/69/552503669.db2.gz BPTAOHLPWUOFGS-QJEZIUSSSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496325 552503677 /nfs/dbraw/zinc/50/36/77/552503677.db2.gz BPTAOHLPWUOFGS-UDEADWOUSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496326 552503655 /nfs/dbraw/zinc/50/36/55/552503655.db2.gz BPTAOHLPWUOFGS-ZLILOBPGSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C(C(C)=O)C(C)=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496328 552503640 /nfs/dbraw/zinc/50/36/40/552503640.db2.gz BPTAOHLPWUOFGS-FMTGGWRCSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496742 552503686 /nfs/dbraw/zinc/50/36/86/552503686.db2.gz ZJPGBSAAIQFTSY-QJEZIUSSSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496743 552503599 /nfs/dbraw/zinc/50/35/99/552503599.db2.gz ZJPGBSAAIQFTSY-UDEADWOUSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496744 552503675 /nfs/dbraw/zinc/50/36/75/552503675.db2.gz ZJPGBSAAIQFTSY-ZLILOBPGSA-N 0 0 534.514 1.710 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C=C(C(C)=O)C(C)=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496745 552503679 /nfs/dbraw/zinc/50/36/79/552503679.db2.gz ZJPGBSAAIQFTSY-FMTGGWRCSA-N 0 0 534.514 1.710 40 30 KDEBRN COc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2C(=O)CC(C)(C)C3)cc1 ZINC000005536867 552504170 /nfs/dbraw/zinc/50/41/70/552504170.db2.gz VRHDUSRUIQLXLE-JHVSNHCVSA-N 0 0 500.573 1.892 40 30 KDEBRN COc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c2C(=O)CC(C)(C)C3)cc1 ZINC000005536873 552504150 /nfs/dbraw/zinc/50/41/50/552504150.db2.gz VRHDUSRUIQLXLE-GWASBTCASA-N 0 0 500.573 1.892 40 30 KDEBRN COc1ccc(-c2c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2C(=O)CC(C)(C)C3)cc1 ZINC000005536875 552504157 /nfs/dbraw/zinc/50/41/57/552504157.db2.gz VRHDUSRUIQLXLE-GEFFGTOZSA-N 0 0 500.573 1.892 40 30 KDEBRN COc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c2C(=O)CC(C)(C)C3)cc1 ZINC000005536877 552504149 /nfs/dbraw/zinc/50/41/49/552504149.db2.gz VRHDUSRUIQLXLE-CJBTUOLMSA-N 0 0 500.573 1.892 40 30 KDEBRN CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005537066 552504127 /nfs/dbraw/zinc/50/41/27/552504127.db2.gz XZBKWPMVJDJJJR-LLVBAIKDSA-N 0 0 506.533 1.834 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005537070 552504175 /nfs/dbraw/zinc/50/41/75/552504175.db2.gz XZBKWPMVJDJJJR-KNOXWWKRSA-N 0 0 506.533 1.834 40 30 KDEBRN CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005537072 552504153 /nfs/dbraw/zinc/50/41/53/552504153.db2.gz XZBKWPMVJDJJJR-LXHROKJGSA-N 0 0 506.533 1.834 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005537074 552504167 /nfs/dbraw/zinc/50/41/67/552504167.db2.gz XZBKWPMVJDJJJR-LILSUDLASA-N 0 0 506.533 1.834 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005540534 552504410 /nfs/dbraw/zinc/50/44/10/552504410.db2.gz JUYTXQUQJZLUEY-MERXZDIISA-N 0 0 520.520 1.107 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005540536 552504419 /nfs/dbraw/zinc/50/44/19/552504419.db2.gz JUYTXQUQJZLUEY-HMPZBHLVSA-N 0 0 520.520 1.107 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005540537 552504372 /nfs/dbraw/zinc/50/43/72/552504372.db2.gz JUYTXQUQJZLUEY-KKKDIUQISA-N 0 0 520.520 1.107 40 30 KDEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(N)c(C#N)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005540543 552504422 /nfs/dbraw/zinc/50/44/22/552504422.db2.gz JUYTXQUQJZLUEY-KWLWEVDOSA-N 0 0 520.520 1.107 40 30 KDEBRN N#CCCOCN(COCCC#N)c1nc(N(COCCC#N)COCCC#N)nc(N(COCCC#N)COCCC#N)n1 ZINC000005553849 552504950 /nfs/dbraw/zinc/50/49/50/552504950.db2.gz QPPVOZIPANFXOL-UHFFFAOYSA-N 0 0 624.663 1.617 40 30 KDEBRN COC(=O)C(NN)=C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005724024 552507687 /nfs/dbraw/zinc/50/76/87/552507687.db2.gz OBYALTOTXPFLHX-XLDIVHTASA-N 0 0 521.273 1.917 40 30 KDEBRN COC(=O)C(NN)=C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005724025 552507694 /nfs/dbraw/zinc/50/76/94/552507694.db2.gz OBYALTOTXPFLHX-KNFMEHAVSA-N 0 0 521.273 1.917 40 30 KDEBRN COC(=O)C(NN)=C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000005724114 552507684 /nfs/dbraw/zinc/50/76/84/552507684.db2.gz PYLQDVINPHITIN-GBTRHPKFSA-N 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