smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cncc(C(=O)NCCc2ccc(S(=O)(=O)N=C(O)NC3CCCCC3)cc2)n1 ZINC000077287239 526181044 /nfs/dbraw/zinc/18/10/44/526181044.db2.gz UARTXGOLEHZWRF-UHFFFAOYSA-N 0 2 445.545 2.283 40 30 in-vitro IEEBLN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O ZINC000016136743 556585074 /nfs/dbraw/zinc/58/50/74/556585074.db2.gz KVZXXDUUTHDMCR-CPHRPENTSA-N 0 2 443.441 2.346 40 30 IEEBLN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O ZINC000016136743 556585079 /nfs/dbraw/zinc/58/50/79/556585079.db2.gz KVZXXDUUTHDMCR-CPHRPENTSA-N 0 2 443.441 2.346 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408532486 555727853 /nfs/dbraw/zinc/72/78/53/555727853.db2.gz IGTYHNBYCCVXTA-VAODSVERSA-N 0 2 448.220 2.156 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408532483 555727986 /nfs/dbraw/zinc/72/79/86/555727986.db2.gz IGTYHNBYCCVXTA-LEBHLANCSA-N 0 2 448.220 2.156 40 30 IEEBLN Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1 ZINC000585294703 557258959 /nfs/dbraw/zinc/25/89/59/557258959.db2.gz UGWXTDMQZCEQNV-AWEZNQCLSA-N 0 2 441.546 2.427 40 30 IEEBLN Cc1nnsc1CNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1 ZINC000585294704 557259406 /nfs/dbraw/zinc/25/94/06/557259406.db2.gz UGWXTDMQZCEQNV-CQSZACIVSA-N 0 2 441.546 2.427 40 30 IEEBLN COCc1cc(C)nc(NN=CC2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N ZINC000016267705 522916559 /nfs/dbraw/zinc/91/65/59/522916559.db2.gz SFBIDTKQKIHGSG-NUGSKGIGSA-N 0 2 440.847 2.052 40 30 IEEBLN O=C(CSc1nnc(N[NH+]=Cc2ccc(O)cc2)[n-]1)Nc1ccc2c(c1)OCCO2 ZINC000020457368 527049648 /nfs/dbraw/zinc/04/96/48/527049648.db2.gz GIYMOZHHAYROKQ-KEBDBYFISA-N 0 2 426.458 2.458 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1 ZINC000408530256 555726656 /nfs/dbraw/zinc/72/66/56/555726656.db2.gz DPQXPCBFUGGBPU-OCTXWABXSA-N 0 2 437.193 2.354 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408532485 555727869 /nfs/dbraw/zinc/72/78/69/555727869.db2.gz IGTYHNBYCCVXTA-SAGYFLTASA-N 0 2 448.220 2.156 40 30 IEEBLN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O ZINC000016136746 556585147 /nfs/dbraw/zinc/58/51/47/556585147.db2.gz KVZXXDUUTHDMCR-YJCKXXIQSA-N 0 2 443.441 2.346 40 30 IEEBLN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(O)cc1O ZINC000016136746 556585148 /nfs/dbraw/zinc/58/51/48/556585148.db2.gz KVZXXDUUTHDMCR-YJCKXXIQSA-N 0 2 443.441 2.346 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1 ZINC000408530246 555726644 /nfs/dbraw/zinc/72/66/44/555726644.db2.gz DPQXPCBFUGGBPU-AGZSBTIMSA-N 0 2 437.193 2.354 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccnc1 ZINC000408538147 555776492 /nfs/dbraw/zinc/77/64/92/555776492.db2.gz YVPRPCBVSYCKBY-CYBMUJFWSA-N 0 2 434.193 2.288 40 30 IEEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000009914796 569298446 /nfs/dbraw/zinc/29/84/46/569298446.db2.gz RIEKCVWRQKQMHX-GTOLFZDISA-N 0 2 428.495 2.487 40 30 IEEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000009914796 569298448 /nfs/dbraw/zinc/29/84/48/569298448.db2.gz RIEKCVWRQKQMHX-GTOLFZDISA-N 0 2 428.495 2.487 40 30 IEEBLN Cc1c(NC(=S)NN=Cc2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C ZINC000009446105 556292475 /nfs/dbraw/zinc/29/24/75/556292475.db2.gz FRJRBJBDBBYDHS-JAIQZWGSSA-N 0 2 426.458 2.419 40 30 IEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000408951099 556899327 /nfs/dbraw/zinc/89/93/27/556899327.db2.gz LDUHIJMBAGGVQM-MHWRWJLKSA-N 0 2 434.404 2.492 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408532479 555728081 /nfs/dbraw/zinc/72/80/81/555728081.db2.gz IGTYHNBYCCVXTA-FVOVHSBVSA-N 0 2 448.220 2.156 40 30 IEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000408801823 556858969 /nfs/dbraw/zinc/85/89/69/556858969.db2.gz CBLGIOOCXCJUBT-SFQUDFHCSA-N 0 2 434.404 2.160 40 30 IEEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408806794 556859193 /nfs/dbraw/zinc/85/91/93/556859193.db2.gz BUNNDKRKFJTMSJ-LDADJPATSA-N 0 2 434.404 2.160 40 30 IEEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1 ZINC000585294983 557270195 /nfs/dbraw/zinc/27/01/95/557270195.db2.gz XJYXCXUJEQYEEV-HNNXBMFYSA-N 0 2 435.517 2.100 40 30 IEEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 ZINC000032594672 556542093 /nfs/dbraw/zinc/54/20/93/556542093.db2.gz IVPNUYDTIKZJHQ-UXHMZNKVSA-N 0 2 439.497 2.396 40 30 IEEBLN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 ZINC000032594672 556542096 /nfs/dbraw/zinc/54/20/96/556542096.db2.gz IVPNUYDTIKZJHQ-UXHMZNKVSA-N 0 2 439.497 2.396 40 30 IEEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000009914799 569298584 /nfs/dbraw/zinc/29/85/84/569298584.db2.gz RIEKCVWRQKQMHX-RHNCAKJLSA-N 0 2 428.495 2.487 40 30 IEEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000009914799 569298586 /nfs/dbraw/zinc/29/85/86/569298586.db2.gz RIEKCVWRQKQMHX-RHNCAKJLSA-N 0 2 428.495 2.487 40 30 IEEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 ZINC000224220656 519091635 /nfs/dbraw/zinc/09/16/35/519091635.db2.gz PPZGJSFUAVLUFX-UHFFFAOYSA-N 0 2 440.528 2.279 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1 ZINC000408530258 555726630 /nfs/dbraw/zinc/72/66/30/555726630.db2.gz DPQXPCBFUGGBPU-VVSAQIQQSA-N 0 2 437.193 2.354 40 30 IEEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 ZINC000032594671 556542174 /nfs/dbraw/zinc/54/21/74/556542174.db2.gz IVPNUYDTIKZJHQ-FZJZADEZSA-N 0 2 439.497 2.396 40 30 IEEBLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(N)cc3)NC2=O)cc1 ZINC000032594671 556542177 /nfs/dbraw/zinc/54/21/77/556542177.db2.gz IVPNUYDTIKZJHQ-FZJZADEZSA-N 0 2 439.497 2.396 40 30 IEEBLN O=C(N=C1C=CC(=S(=O)([O-])N2CCCC2)C=C1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000409416083 557110507 /nfs/dbraw/zinc/11/05/07/557110507.db2.gz GHCJJASRMNRYFR-UHFFFAOYSA-N 0 2 429.542 2.167 40 30 IEEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1 ZINC000585294984 557270097 /nfs/dbraw/zinc/27/00/97/557270097.db2.gz XJYXCXUJEQYEEV-OAHLLOKOSA-N 0 2 435.517 2.100 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccco1 ZINC000408530257 555726593 /nfs/dbraw/zinc/72/65/93/555726593.db2.gz DPQXPCBFUGGBPU-ODGFMFMFSA-N 0 2 437.193 2.354 40 30 IEEBLN CC(=O)Nc1ccc(C(C)N=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)cc1 ZINC000408721307 556148429 /nfs/dbraw/zinc/14/84/29/556148429.db2.gz OJISXSJRRQNIBI-DHRITJCHSA-N 0 2 431.460 2.399 40 30 IEEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000032509103 568895827 /nfs/dbraw/zinc/89/58/27/568895827.db2.gz RIEKCVWRQKQMHX-GYKMOOBXSA-N 0 2 428.495 2.487 40 30 IEEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000032509103 568895832 /nfs/dbraw/zinc/89/58/32/568895832.db2.gz RIEKCVWRQKQMHX-GYKMOOBXSA-N 0 2 428.495 2.487 40 30 IEEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccnc1 ZINC000408538148 555776451 /nfs/dbraw/zinc/77/64/51/555776451.db2.gz YVPRPCBVSYCKBY-ZDUSSCGKSA-N 0 2 434.193 2.288 40 30 IEEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000032509102 568895887 /nfs/dbraw/zinc/89/58/87/568895887.db2.gz RIEKCVWRQKQMHX-BIDVBJRCSA-N 0 2 428.495 2.487 40 30 IEEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000032509102 568895889 /nfs/dbraw/zinc/89/58/89/568895889.db2.gz RIEKCVWRQKQMHX-BIDVBJRCSA-N 0 2 428.495 2.487 40 30 IEEBLN