smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1O ZINC000005015085 552491939 /nfs/dbraw/zinc/49/19/39/552491939.db2.gz DHAYDAWXUHTHPV-UHFFFAOYSA-N -1 2 516.142 2.885 50 30 KFEALM CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(OC)c(OC)c3C(=O)[O-])NC2=O)cc1 ZINC000097968120 553927983 /nfs/dbraw/zinc/92/79/83/553927983.db2.gz QADRJBXRBBLTFW-YTIGJDNKSA-N -1 2 528.543 2.529 50 30 KFEALM CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(OC)c(OC)c3C(=O)[O-])NC2=O)cc1 ZINC000097968120 553927982 /nfs/dbraw/zinc/92/79/82/553927982.db2.gz QADRJBXRBBLTFW-YTIGJDNKSA-N -1 2 528.543 2.529 50 30 KFEALM CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(OC)c(OC)c3C(=O)[O-])NC2=O)cc1 ZINC000097968121 553928005 /nfs/dbraw/zinc/92/80/05/553928005.db2.gz QADRJBXRBBLTFW-BIXBROTJSA-N -1 2 528.543 2.529 50 30 KFEALM CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(OC)c(OC)c3C(=O)[O-])NC2=O)cc1 ZINC000097968121 553928004 /nfs/dbraw/zinc/92/80/04/553928004.db2.gz QADRJBXRBBLTFW-BIXBROTJSA-N -1 2 528.543 2.529 50 30 KFEALM N#Cc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(S(=O)(=O)c4cccc5ccccc54)CC3)n2)CC1 ZINC000104171645 571375957 /nfs/dbraw/zinc/37/59/57/571375957.db2.gz VBUBWCOVECFKHU-UHFFFAOYSA-N -1 2 569.691 2.628 50 30 KFEALM COC(=O)C[C@@H](c1ccc(O)c(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(O)c(OC)c2)C(=O)C1=O ZINC000217946729 1059486016 /nfs/dbraw/zinc/48/60/16/1059486016.db2.gz LJVBQOASSUSUDI-IYBDPMFKSA-N -1 2 556.520 2.885 50 30 KFEALM COC(=O)C[C@H](c1ccc(O)c(OC)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(O)c(OC)c2)C(=O)C1=O ZINC000217946729 1059486010 /nfs/dbraw/zinc/48/60/10/1059486010.db2.gz LJVBQOASSUSUDI-IYBDPMFKSA-N -1 2 556.520 2.885 50 30 KFEALM COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCCO3)C(=O)C1=O ZINC000217949079 1059485869 /nfs/dbraw/zinc/48/58/69/1059485869.db2.gz CCRBSYCGOZFJCO-HDICACEKSA-N -1 2 580.542 2.999 50 30 KFEALM COC(=O)C[C@H](c1ccc2c(c1)OCCO2)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc3c(c2)OCCO3)C(=O)C1=O ZINC000217949079 1059485858 /nfs/dbraw/zinc/48/58/58/1059485858.db2.gz CCRBSYCGOZFJCO-HDICACEKSA-N -1 2 580.542 2.999 50 30 KFEALM COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C([O-])C(=O)C([C@H](CC(=O)OC)c3ccc(OCC(=O)OC)c(OC)c3)C(=O)C2=O)cc1OC ZINC000217967753 571602846 /nfs/dbraw/zinc/60/28/46/571602846.db2.gz CIHGIKFGHBFZGP-BGYRXZFFSA-N -1 2 700.646 2.577 50 30 KFEALM COC(=O)COc1ccc([C@@H](CC(=O)OC)C2=C([O-])C(=O)C([C@@H](CC(=O)OC)c3ccc(OCC(=O)OC)c(OC)c3)C(=O)C2=O)cc1OC ZINC000217967753 571602844 /nfs/dbraw/zinc/60/28/44/571602844.db2.gz CIHGIKFGHBFZGP-BGYRXZFFSA-N -1 2 700.646 2.577 50 30 KFEALM COC(=O)COc1cc([C@@H](CC(=O)OC)C2=C([O-])C(=O)C([C@@H](CC(=O)OC)c3ccc(OC)c(OCC(=O)OC)c3)C(=O)C2=O)ccc1OC ZINC000217989709 1059486772 /nfs/dbraw/zinc/48/67/72/1059486772.db2.gz OLIMLBKARFVRKM-BGYRXZFFSA-N -1 2 700.646 2.577 50 30 KFEALM COC(=O)COc1cc([C@H](CC(=O)OC)C2=C([O-])C(=O)C([C@H](CC(=O)OC)c3ccc(OC)c(OCC(=O)OC)c3)C(=O)C2=O)ccc1OC ZINC000217989709 1059486756 /nfs/dbraw/zinc/48/67/56/1059486756.db2.gz OLIMLBKARFVRKM-BGYRXZFFSA-N -1 2 700.646 2.577 50 30 KFEALM COC(=O)C[C@@H](c1ccc2c(c1)OCO2)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCO3)C(=O)C1=O ZINC000218001671 1059486884 /nfs/dbraw/zinc/48/68/84/1059486884.db2.gz FPVGIUUFMFAXBR-IYBDPMFKSA-N -1 2 552.488 2.914 50 30 KFEALM COC(=O)C[C@H](c1ccc2c(c1)OCO2)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc3c(c2)OCO3)C(=O)C1=O ZINC000218001671 1059486870 /nfs/dbraw/zinc/48/68/70/1059486870.db2.gz FPVGIUUFMFAXBR-IYBDPMFKSA-N -1 2 552.488 2.914 50 30 KFEALM COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C([O-])C(=O)C([C@H](CC(=O)OC)c3ccc(OCC(=O)OC)cc3)C(=O)C2=O)cc1 ZINC000218028124 1059486937 /nfs/dbraw/zinc/48/69/37/1059486937.db2.gz OIVKUWRPEJTSJP-SZPZYZBQSA-N -1 2 640.594 2.560 50 30 KFEALM COC(=O)COc1ccc([C@@H](CC(=O)OC)C2=C([O-])C(=O)C([C@@H](CC(=O)OC)c3ccc(OCC(=O)OC)cc3)C(=O)C2=O)cc1 ZINC000218028124 1059486915 /nfs/dbraw/zinc/48/69/15/1059486915.db2.gz OIVKUWRPEJTSJP-SZPZYZBQSA-N -1 2 640.594 2.560 50 30 KFEALM COC(=O)C[C@@H](c1ccc(OC)c(O)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(OC)c(O)c2)C(=O)C1=O ZINC000218088723 1059487912 /nfs/dbraw/zinc/48/79/12/1059487912.db2.gz JDUNHCWZXAZUJI-IYBDPMFKSA-N -1 2 556.520 2.885 50 30 KFEALM COC(=O)C[C@H](c1ccc(OC)c(O)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)c(O)c2)C(=O)C1=O ZINC000218088723 1059487902 /nfs/dbraw/zinc/48/79/02/1059487902.db2.gz JDUNHCWZXAZUJI-IYBDPMFKSA-N -1 2 556.520 2.885 50 30 KFEALM COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(O)c(OC)c2)C(=O)C1=O ZINC000218107318 571603504 /nfs/dbraw/zinc/60/35/04/571603504.db2.gz UMLWQRCKHKRNRS-IYBDPMFKSA-N -1 2 616.572 2.902 50 30 KFEALM COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(O)c(OC)c2)C(=O)C1=O ZINC000218107318 571603502 /nfs/dbraw/zinc/60/35/02/571603502.db2.gz UMLWQRCKHKRNRS-IYBDPMFKSA-N -1 2 616.572 2.902 50 30 KFEALM CN(CCO)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000254010555 1059753766 /nfs/dbraw/zinc/75/37/66/1059753766.db2.gz JLJROIXJDZGXLO-UHFFFAOYSA-N -1 2 513.532 2.968 50 30 KFEALM COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)O)[C@]3(C)C2=O)cc1 ZINC000409414622 1059006219 /nfs/dbraw/zinc/00/62/19/1059006219.db2.gz YVPCJZVRFFMOCE-FBRKPZKISA-N -1 2 541.578 2.906 50 30 KFEALM COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)O)[C@]3(C)C2=O)cc1 ZINC000409414624 1059041598 /nfs/dbraw/zinc/04/15/98/1059041598.db2.gz YVPCJZVRFFMOCE-PTRYUOQVSA-N -1 2 541.578 2.906 50 30 KFEALM COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)O)[C@]3(C)C2=O)cc1 ZINC000409414625 1059041891 /nfs/dbraw/zinc/04/18/91/1059041891.db2.gz YVPCJZVRFFMOCE-ZEZAIHBESA-N -1 2 541.578 2.906 50 30 KFEALM COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)O)[C@]3(C)C2=O)cc1 ZINC000409414626 1059012730 /nfs/dbraw/zinc/01/27/30/1059012730.db2.gz YVPCJZVRFFMOCE-ZTCXEKQCSA-N -1 2 541.578 2.906 50 30 KFEALM