smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc(NC(=O)c2cc(C3(O)C(=O)NC(=O)NC3=O)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000100998494 554551548 /nfs/dbraw/zinc/55/15/48/554551548.db2.gz SQIHZOCTNKHVLF-UHFFFAOYSA-N 0 2 521.438 0.925 40 0 KCABLN COC(=O)C(=O)[C@H](C(=O)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000150435840 571495994 /nfs/dbraw/zinc/49/59/94/571495994.db2.gz GXKZLIARPJVZMS-FQEVSTJZSA-N 0 2 672.053 0.917 40 0 KCABLN COC(=O)C(=O)[C@@H](C(=O)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000150435843 571496030 /nfs/dbraw/zinc/49/60/30/571496030.db2.gz GXKZLIARPJVZMS-HXUWFJFHSA-N 0 2 672.053 0.917 40 0 KCABLN O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444058 571814882 /nfs/dbraw/zinc/81/48/82/571814882.db2.gz IQMRMAFESHSPSA-QBCYUDNPSA-N 0 2 592.684 0.779 40 0 KCABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)cc1 ZINC000257221458 572308370 /nfs/dbraw/zinc/30/83/70/572308370.db2.gz DPCKYGVZXKWRSB-NHCUHLMSSA-N 0 2 505.549 0.468 40 0 KCABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)cc1 ZINC000257221458 572308368 /nfs/dbraw/zinc/30/83/68/572308368.db2.gz DPCKYGVZXKWRSB-NHCUHLMSSA-N 0 2 505.549 0.468 40 0 KCABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)c1 ZINC000257238915 572310111 /nfs/dbraw/zinc/31/01/11/572310111.db2.gz HNCIEZLLNQLVEM-NHCUHLMSSA-N 0 2 505.549 0.468 40 0 KCABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)c1 ZINC000257238915 572310110 /nfs/dbraw/zinc/31/01/10/572310110.db2.gz HNCIEZLLNQLVEM-NHCUHLMSSA-N 0 2 505.549 0.468 40 0 KCABLN O=C([O-])Cc1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)cc1 ZINC000257304555 572316318 /nfs/dbraw/zinc/31/63/18/572316318.db2.gz SMEFVPRJVIMWBD-FGZHOGPDSA-N 0 2 519.576 0.397 40 0 KCABLN O=C([O-])Cc1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]2O)cc1 ZINC000257304555 572316317 /nfs/dbraw/zinc/31/63/17/572316317.db2.gz SMEFVPRJVIMWBD-FGZHOGPDSA-N 0 2 519.576 0.397 40 0 KCABLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(O)[nH]c(=O)[nH]c4=O)c(=O)n32)cc1OCC ZINC000408933313 1066203409 /nfs/dbraw/zinc/20/34/09/1066203409.db2.gz ANAKMXMGUDFKFP-JDZKTDJGSA-N 0 2 514.516 0.722 40 0 KCABLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(O)[nH]c(=O)[nH]c4=O)c(=O)n32)cc1OCC ZINC000408933314 1066280313 /nfs/dbraw/zinc/28/03/13/1066280313.db2.gz ANAKMXMGUDFKFP-NDCSFFLDSA-N 0 2 514.516 0.722 40 0 KCABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409045386 1066280551 /nfs/dbraw/zinc/28/05/51/1066280551.db2.gz IPHYICNHRGKTCN-OTJDAXFFSA-N 0 2 586.579 0.656 40 0 KCABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409045395 1066280603 /nfs/dbraw/zinc/28/06/03/1066280603.db2.gz IPHYICNHRGKTCN-YZILGEIOSA-N 0 2 586.579 0.656 40 0 KCABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409078837 1066280658 /nfs/dbraw/zinc/28/06/58/1066280658.db2.gz IIMLBNKQOGJFIS-VCHSTOLQSA-N 0 2 563.386 0.503 40 0 KCABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409078839 1066280480 /nfs/dbraw/zinc/28/04/80/1066280480.db2.gz IIMLBNKQOGJFIS-WPMUKRGUSA-N 0 2 563.386 0.503 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409100565 1066280417 /nfs/dbraw/zinc/28/04/17/1066280417.db2.gz UWVLGXCRZYHCNJ-MUMAZLPKSA-N 0 2 511.560 0.046 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccccc1OC ZINC000409100566 1066280620 /nfs/dbraw/zinc/28/06/20/1066280620.db2.gz UWVLGXCRZYHCNJ-QMJOVRGKSA-N 0 2 511.560 0.046 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409108505 1066280243 /nfs/dbraw/zinc/28/02/43/1066280243.db2.gz UTDSOBJNJCSHMR-DPWKNNTCSA-N 0 2 541.586 0.055 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409108509 1066280459 /nfs/dbraw/zinc/28/04/59/1066280459.db2.gz UTDSOBJNJCSHMR-XGHXRCDJSA-N 0 2 541.586 0.055 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409118876 1066280443 /nfs/dbraw/zinc/28/04/43/1066280443.db2.gz QLDFTLIBZHYTHU-MJSCBBHESA-N 0 2 515.979 0.691 40 0 KCABLN CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409118888 1066281136 /nfs/dbraw/zinc/28/11/36/1066281136.db2.gz QLDFTLIBZHYTHU-XBNGYDHASA-N 0 2 515.979 0.691 40 0 KCABLN