smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028108917 561902749 /nfs/dbraw/zinc/90/27/49/561902749.db2.gz MWIMIZVPVMLWEM-VLHNATBGSA-N 1 1 554.556 2.844 1 5 KFBFMO CCOC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028108917 561902748 /nfs/dbraw/zinc/90/27/48/561902748.db2.gz MWIMIZVPVMLWEM-VLHNATBGSA-N 1 1 554.556 2.844 1 5 KFBFMO C[N@@H+](Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524154 562648927 /nfs/dbraw/zinc/64/89/27/562648927.db2.gz CETDCOZULMWSBM-MUUNZHRXSA-N 1 1 576.564 2.880 1 5 KFBFMO C[N@@H+](Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524157 562648935 /nfs/dbraw/zinc/64/89/35/562648935.db2.gz CETDCOZULMWSBM-NDEPHWFRSA-N 1 1 576.564 2.880 1 5 KFBFMO CCOC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000044221175 562652650 /nfs/dbraw/zinc/65/26/50/562652650.db2.gz MWIMIZVPVMLWEM-STPMEKMUSA-N 1 1 554.556 2.844 1 5 KFBFMO CCOC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OCC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000044221175 562652649 /nfs/dbraw/zinc/65/26/49/562652649.db2.gz MWIMIZVPVMLWEM-STPMEKMUSA-N 1 1 554.556 2.844 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394152 562704977 /nfs/dbraw/zinc/70/49/77/562704977.db2.gz GHNAZGDWMCBBEM-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394152 562704976 /nfs/dbraw/zinc/70/49/76/562704976.db2.gz GHNAZGDWMCBBEM-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394153 562704981 /nfs/dbraw/zinc/70/49/81/562704981.db2.gz GHNAZGDWMCBBEM-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394153 562704980 /nfs/dbraw/zinc/70/49/80/562704980.db2.gz GHNAZGDWMCBBEM-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394397 562704964 /nfs/dbraw/zinc/70/49/64/562704964.db2.gz DAIPJTDXDJZWBZ-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394397 562704963 /nfs/dbraw/zinc/70/49/63/562704963.db2.gz DAIPJTDXDJZWBZ-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394400 562704953 /nfs/dbraw/zinc/70/49/53/562704953.db2.gz DAIPJTDXDJZWBZ-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064394400 562704952 /nfs/dbraw/zinc/70/49/52/562704952.db2.gz DAIPJTDXDJZWBZ-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064426716 562705172 /nfs/dbraw/zinc/70/51/72/562705172.db2.gz QTNCCVYPBXEHMD-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064426716 562705171 /nfs/dbraw/zinc/70/51/71/562705171.db2.gz QTNCCVYPBXEHMD-XMMPIXPASA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@@H+](Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064426719 562705169 /nfs/dbraw/zinc/70/51/69/562705169.db2.gz QTNCCVYPBXEHMD-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO CC(C)[N@H+](Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000064426719 562705168 /nfs/dbraw/zinc/70/51/68/562705168.db2.gz QTNCCVYPBXEHMD-DEOSSOPVSA-N 1 1 512.521 2.903 1 5 KFBFMO COc1ccc(CN2CC[NH+](CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000072116408 562723112 /nfs/dbraw/zinc/72/31/12/562723112.db2.gz YZVWKJMWZXLVFK-UHFFFAOYSA-N 1 1 635.678 2.693 1 5 KFBFMO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000082165112 562741409 /nfs/dbraw/zinc/74/14/09/562741409.db2.gz VAUCOQZSVVAURP-YCVJPRETSA-N 1 1 668.792 2.797 1 5 KFBFMO CC(C)=CC[N@@H+]1Cc2c(OCCOCCOCCOCCOCCOCCOCCOCCO)ccc([N+](=O)[O-])c2NC[C@@H]1C ZINC000095604786 562781174 /nfs/dbraw/zinc/78/11/74/562781174.db2.gz OJDMZXBANQRVAG-MHZLTWQESA-N 1 1 643.775 2.664 1 5 KFBFMO CC(C)=CC[N@H+]1Cc2c(OCCOCCOCCOCCOCCOCCOCCOCCO)ccc([N+](=O)[O-])c2NC[C@@H]1C ZINC000095604786 562781173 /nfs/dbraw/zinc/78/11/73/562781173.db2.gz OJDMZXBANQRVAG-MHZLTWQESA-N 1 1 643.775 2.664 1 5 KFBFMO O=C(NCCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)N1C(=O)NC2=C(C(=O)OC2)[C@H]1c1ccc(F)c(F)c1 ZINC000100802337 562808017 /nfs/dbraw/zinc/80/80/17/562808017.db2.gz DTQNYMCALLNMCV-HSZRJFAPSA-N 1 1 556.526 2.672 1 5 KFBFMO O=C(NCCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)N1C(=O)NC2=C(C(=O)OC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000100802338 562808029 /nfs/dbraw/zinc/80/80/29/562808029.db2.gz DTQNYMCALLNMCV-QHCPKHFHSA-N 1 1 556.526 2.672 1 5 KFBFMO C[N@@H+](CCCNC(=O)c1cccc2cc3ccccc3nc21)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102255946 562813029 /nfs/dbraw/zinc/81/30/29/562813029.db2.gz QEUUVVRRKCXZDB-UHFFFAOYSA-N 1 1 511.586 2.757 1 5 KFBFMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000299850309 562890615 /nfs/dbraw/zinc/89/06/15/562890615.db2.gz QCBCUQXEXWWGKK-GDAUPNMTSA-N 1 1 769.940 2.745 1 5 KFBFMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@](O)(CC)C[N@@+]([O-])(C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000299850310 562890602 /nfs/dbraw/zinc/89/06/02/562890602.db2.gz QCBCUQXEXWWGKK-KDWXFAOASA-N 1 1 769.940 2.745 1 5 KFBFMO