smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@H+](C)CCCNC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 ZINC001298677087 1064466255 /nfs/dbraw/zinc/46/62/55/1064466255.db2.gz OKQQBMIHAYBBBK-UHFFFAOYSA-N 1 3 456.631 3.007 20 30 JGEDHO C#CC[N@@H+](C)CCCNC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 ZINC001298677087 1064466262 /nfs/dbraw/zinc/46/62/62/1064466262.db2.gz OKQQBMIHAYBBBK-UHFFFAOYSA-N 1 3 456.631 3.007 20 30 JGEDHO C=CC[NH+](CC=C)[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(C)(C)C)CC1)C(C)C ZINC001301367394 1066161255 /nfs/dbraw/zinc/16/12/55/1066161255.db2.gz NDZHUUOMIACNSX-JOCHJYFZSA-N 1 3 471.694 3.133 20 30 JGEDHO CC(C)Cc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1C[C@]1([NH+](C)C)CCSC1 ZINC001302936247 1067509836 /nfs/dbraw/zinc/50/98/36/1067509836.db2.gz AYNIHDVIWPQEEE-AREMUKBSSA-N 1 3 481.714 3.498 20 30 JGEDHO CC(C)[N@H+](C)CCn1c([C@H]2CCCOC2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001303277632 1067805330 /nfs/dbraw/zinc/80/53/30/1067805330.db2.gz VKBOYNXDRYXNPT-DEOSSOPVSA-N 1 3 465.646 3.096 20 30 JGEDHO CC(C)[N@@H+](C)CCn1c([C@H]2CCCOC2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001303277632 1067805338 /nfs/dbraw/zinc/80/53/38/1067805338.db2.gz VKBOYNXDRYXNPT-DEOSSOPVSA-N 1 3 465.646 3.096 20 30 JGEDHO CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)N(CC)C[C@@H]1C ZINC001305620568 1068906373 /nfs/dbraw/zinc/90/63/73/1068906373.db2.gz MNOVWVQYEUHFQK-HBMCJLEFSA-N 1 3 453.635 3.378 20 30 JGEDHO CC[C@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)N(CC)C[C@@H]1C ZINC001305620568 1068906379 /nfs/dbraw/zinc/90/63/79/1068906379.db2.gz MNOVWVQYEUHFQK-HBMCJLEFSA-N 1 3 453.635 3.378 20 30 JGEDHO CC(C)Cc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1C[C@@]1([NH+](C)C)CCSC1 ZINC001302936250 1067509796 /nfs/dbraw/zinc/50/97/96/1067509796.db2.gz AYNIHDVIWPQEEE-SANMLTNESA-N 1 3 481.714 3.498 20 30 JGEDHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789465 721470274 /nfs/dbraw/zinc/47/02/74/721470274.db2.gz NBDJYEKAQSBVFH-YADHBBJMSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789465 721470277 /nfs/dbraw/zinc/47/02/77/721470277.db2.gz NBDJYEKAQSBVFH-YADHBBJMSA-N 1 3 499.656 3.159 20 30 JGEDHO C=CC[NH+](CC=C)[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(C)(C)C)CC1)C(C)C ZINC001301367395 1066161240 /nfs/dbraw/zinc/16/12/40/1066161240.db2.gz NDZHUUOMIACNSX-QFIPXVFZSA-N 1 3 471.694 3.133 20 30 JGEDHO CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)N(CC)C[C@@H]1C ZINC001305620567 1068906084 /nfs/dbraw/zinc/90/60/84/1068906084.db2.gz MNOVWVQYEUHFQK-ACRUOGEOSA-N 1 3 453.635 3.378 20 30 JGEDHO CC[C@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)N(CC)C[C@@H]1C ZINC001305620567 1068906094 /nfs/dbraw/zinc/90/60/94/1068906094.db2.gz MNOVWVQYEUHFQK-ACRUOGEOSA-N 1 3 453.635 3.378 20 30 JGEDHO CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)N(CC)C[C@H]1C ZINC001305620569 1068906292 /nfs/dbraw/zinc/90/62/92/1068906292.db2.gz MNOVWVQYEUHFQK-PCCBWWKXSA-N 1 3 453.635 3.378 20 30 JGEDHO CC[C@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@H](C)N(CC)C[C@H]1C ZINC001305620569 1068906297 /nfs/dbraw/zinc/90/62/97/1068906297.db2.gz MNOVWVQYEUHFQK-PCCBWWKXSA-N 1 3 453.635 3.378 20 30 JGEDHO CC(C)[NH+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(CN2CCOCC2)CC1)C(C)C ZINC001303292314 1067817594 /nfs/dbraw/zinc/81/75/94/1067817594.db2.gz DLLAFVJZUHDBEA-UHFFFAOYSA-N 1 3 479.673 3.484 20 30 JGEDHO CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)N(CC)C[C@H]1C ZINC001305620570 1068906233 /nfs/dbraw/zinc/90/62/33/1068906233.db2.gz MNOVWVQYEUHFQK-PWRODBHTSA-N 1 3 453.635 3.378 20 30 JGEDHO CC[C@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H](C)N(CC)C[C@H]1C ZINC001305620570 1068906240 /nfs/dbraw/zinc/90/62/40/1068906240.db2.gz MNOVWVQYEUHFQK-PWRODBHTSA-N 1 3 453.635 3.378 20 30 JGEDHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789462 721470292 /nfs/dbraw/zinc/47/02/92/721470292.db2.gz NBDJYEKAQSBVFH-FGZHOGPDSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789462 721470294 /nfs/dbraw/zinc/47/02/94/721470294.db2.gz NBDJYEKAQSBVFH-FGZHOGPDSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789464 721470077 /nfs/dbraw/zinc/47/00/77/721470077.db2.gz NBDJYEKAQSBVFH-VXKWHMMOSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789464 721470080 /nfs/dbraw/zinc/47/00/80/721470080.db2.gz NBDJYEKAQSBVFH-VXKWHMMOSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@H+](C)CCCn1c(N2CCCN(Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C ZINC001301722227 1066629469 /nfs/dbraw/zinc/62/94/69/1066629469.db2.gz OVDYYYLVNVYYAM-UHFFFAOYSA-N 1 3 467.662 3.128 20 30 JGEDHO COCC[N@@H+](C)CCCn1c(N2CCCN(Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C ZINC001301722227 1066629477 /nfs/dbraw/zinc/62/94/77/1066629477.db2.gz OVDYYYLVNVYYAM-UHFFFAOYSA-N 1 3 467.662 3.128 20 30 JGEDHO CC(C)[NH+](CCn1c(-c2cnn(C)c2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1)C(C)C ZINC001303295855 1067819588 /nfs/dbraw/zinc/81/95/88/1067819588.db2.gz KAGNCBKQUHIULB-UHFFFAOYSA-N 1 3 489.672 3.381 20 30 JGEDHO CSC1(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCN(CC(C)C)CC2)CC[NH+](C)CC1 ZINC001302623992 1067254088 /nfs/dbraw/zinc/25/40/88/1067254088.db2.gz WRMUSLGHWRCIFK-UHFFFAOYSA-N 1 3 497.713 3.334 20 30 JGEDHO CC(C)C[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(CN2CCOCC2)CC1)[NH+](C)C ZINC001302810565 1067398745 /nfs/dbraw/zinc/39/87/45/1067398745.db2.gz AMDGOKWMJVDDGR-RUZDIDTESA-N 1 3 479.673 3.342 20 30 JGEDHO CC(C)C[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(CN2CCOCC2)CC1)[NH+](C)C ZINC001302810568 1067398680 /nfs/dbraw/zinc/39/86/80/1067398680.db2.gz AMDGOKWMJVDDGR-VWLOTQADSA-N 1 3 479.673 3.342 20 30 JGEDHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789457 721470224 /nfs/dbraw/zinc/47/02/24/721470224.db2.gz NBDJYEKAQSBVFH-FCHUYYIVSA-N 1 3 499.656 3.159 20 30 JGEDHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nccnc1C(C#N)C(=O)OC(C)(C)C)CC2 ZINC001164789457 721470230 /nfs/dbraw/zinc/47/02/30/721470230.db2.gz NBDJYEKAQSBVFH-FCHUYYIVSA-N 1 3 499.656 3.159 20 30 JGEDHO CC(C)[N@H+](C)CCn1c([C@@H]2CCCOC2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001303277635 1067805059 /nfs/dbraw/zinc/80/50/59/1067805059.db2.gz VKBOYNXDRYXNPT-XMMPIXPASA-N 1 3 465.646 3.096 20 30 JGEDHO CC(C)[N@@H+](C)CCn1c([C@@H]2CCCOC2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001303277635 1067805073 /nfs/dbraw/zinc/80/50/73/1067805073.db2.gz VKBOYNXDRYXNPT-XMMPIXPASA-N 1 3 465.646 3.096 20 30 JGEDHO