smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514297255 1059129015 /nfs/dbraw/zinc/12/90/15/1059129015.db2.gz PCQTVPXERFKGTQ-RUZDIDTESA-N 1 1 606.148 2.662 20 30 KFEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514297259 1059128992 /nfs/dbraw/zinc/12/89/92/1059128992.db2.gz PCQTVPXERFKGTQ-VWLOTQADSA-N 1 1 606.148 2.662 20 30 KFEDMO CCOCCCn1c(=O)c(=Cc2cccc(NC(=O)c3ccccc3Cl)c2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514297598 1059145254 /nfs/dbraw/zinc/14/52/54/1059145254.db2.gz PSOBJOCBQFSSDH-UHFFFAOYSA-N 1 1 608.164 2.909 20 30 KFEDMO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](C)CC1 ZINC000514380673 1059231147 /nfs/dbraw/zinc/23/11/47/1059231147.db2.gz SKNBKYIIZUITOE-FQEVSTJZSA-N 1 1 511.648 2.891 20 30 KFEDMO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](C)CC1 ZINC000514380674 1059231058 /nfs/dbraw/zinc/23/10/58/1059231058.db2.gz SKNBKYIIZUITOE-HXUWFJFHSA-N 1 1 511.648 2.891 20 30 KFEDMO CCOCCCn1c(=O)c(=Cc2ccc(OCc3ccccc3)c(OC)c2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514381568 1059358343 /nfs/dbraw/zinc/35/83/43/1059358343.db2.gz JMXKBHZTDGPSHH-UHFFFAOYSA-N 1 1 590.746 2.591 20 30 KFEDMO CC[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514386092 1059311205 /nfs/dbraw/zinc/31/12/05/1059311205.db2.gz CUTMHXUTFZKZLZ-HSZRJFAPSA-N 1 1 583.740 2.785 20 30 KFEDMO CC[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000514386093 1059311157 /nfs/dbraw/zinc/31/11/57/1059311157.db2.gz CUTMHXUTFZKZLZ-QHCPKHFHSA-N 1 1 583.740 2.785 20 30 KFEDMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000514390296 1059337791 /nfs/dbraw/zinc/33/77/91/1059337791.db2.gz FHPPVWXSCIXGHZ-UHFFFAOYSA-N 1 1 525.631 2.910 20 30 KFEDMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000514390296 1059337769 /nfs/dbraw/zinc/33/77/69/1059337769.db2.gz FHPPVWXSCIXGHZ-UHFFFAOYSA-N 1 1 525.631 2.910 20 30 KFEDMO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)CC2)cc1OC ZINC000514390781 1059344880 /nfs/dbraw/zinc/34/48/80/1059344880.db2.gz VCSWSZLGUVAYKB-UHFFFAOYSA-N 1 1 526.659 2.711 20 30 KFEDMO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)CC2)cc1OC ZINC000514390781 1059344858 /nfs/dbraw/zinc/34/48/58/1059344858.db2.gz VCSWSZLGUVAYKB-UHFFFAOYSA-N 1 1 526.659 2.711 20 30 KFEDMO CCCCN(C(=O)CN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514392779 1059383537 /nfs/dbraw/zinc/38/35/37/1059383537.db2.gz BNTFDYCXGYZFMP-UHFFFAOYSA-N 1 1 543.672 2.792 20 30 KFEDMO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514394044 1059388163 /nfs/dbraw/zinc/38/81/63/1059388163.db2.gz GUQBBAXRMGOOLE-UHFFFAOYSA-N 1 1 529.619 2.610 20 30 KFEDMO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514394044 1059388148 /nfs/dbraw/zinc/38/81/48/1059388148.db2.gz GUQBBAXRMGOOLE-UHFFFAOYSA-N 1 1 529.619 2.610 20 30 KFEDMO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c(=O)[nH]c1=O ZINC000514394617 1059398313 /nfs/dbraw/zinc/39/83/13/1059398313.db2.gz PIROGHONHWCKPV-UHFFFAOYSA-N 1 1 551.692 2.707 20 30 KFEDMO C=CCn1c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCN(CC)CC3)n2c2ccccc2c1=O ZINC000514402595 1059370893 /nfs/dbraw/zinc/37/08/93/1059370893.db2.gz PNTIRDDUXXAWBQ-UHFFFAOYSA-N 1 1 531.686 2.776 20 30 KFEDMO Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)CC2)c1 ZINC000514403406 1059372824 /nfs/dbraw/zinc/37/28/24/1059372824.db2.gz UWSUPMQURNWUMR-UHFFFAOYSA-N 1 1 551.713 2.523 20 30 KFEDMO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@]2(C1)COCCN(c1cc[nH+]c(N(C)C)n1)C2 ZINC001165517203 1059765822 /nfs/dbraw/zinc/76/58/22/1059765822.db2.gz PIBPEFYMKMGOSI-DEOSSOPVSA-N 1 1 500.003 2.763 20 30 KFEDMO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@@]2(C1)COCCN(c1cc[nH+]c(N(C)C)n1)C2 ZINC001165517204 1059765654 /nfs/dbraw/zinc/76/56/54/1059765654.db2.gz PIBPEFYMKMGOSI-XMMPIXPASA-N 1 1 500.003 2.763 20 30 KFEDMO