smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1Sc1ncc(C(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)cc1Cl ZINC000509858285 1066406791 /nfs/dbraw/zinc/40/67/91/1066406791.db2.gz NDVOKQULDWFJAB-UHFFFAOYSA-N 0 1 500.005 4.673 20 0 KJADMN COc1ccc([C@@H](CNC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)N2CCCCC2)cc1 ZINC000514290868 1066418513 /nfs/dbraw/zinc/41/85/13/1066418513.db2.gz ASEQNNBVYXSYIQ-RUZDIDTESA-N 0 1 505.688 4.648 20 0 KJADMN COc1ccc([C@H](CNC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)N2CCCCC2)cc1 ZINC000514290870 1066418625 /nfs/dbraw/zinc/41/86/25/1066418625.db2.gz ASEQNNBVYXSYIQ-VWLOTQADSA-N 0 1 505.688 4.648 20 0 KJADMN O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000514376839 1066433714 /nfs/dbraw/zinc/43/37/14/1066433714.db2.gz IDKNGSRJCXHPNE-FQEVSTJZSA-N 0 1 603.377 4.549 20 0 KJADMN O=C(NC[C@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000514376840 1066433748 /nfs/dbraw/zinc/43/37/48/1066433748.db2.gz IDKNGSRJCXHPNE-HXUWFJFHSA-N 0 1 603.377 4.549 20 0 KJADMN COc1ccc([C@@H](CNC(=O)c2ccccc2SCC(=O)NCCc2ccc(OC)c(OC)c2)N2CCCC2)cc1 ZINC000514381087 1066424940 /nfs/dbraw/zinc/42/49/40/1066424940.db2.gz WVWYMSYBLNRKCM-HHHXNRCGSA-N 0 1 577.747 4.730 20 0 KJADMN COc1ccc([C@H](CNC(=O)c2ccccc2SCC(=O)NCCc2ccc(OC)c(OC)c2)N2CCCC2)cc1 ZINC000514381088 1066425530 /nfs/dbraw/zinc/42/55/30/1066425530.db2.gz WVWYMSYBLNRKCM-MHZLTWQESA-N 0 1 577.747 4.730 20 0 KJADMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)ccc2OC)cc1 ZINC000514387645 1066444630 /nfs/dbraw/zinc/44/46/30/1066444630.db2.gz HEHBMWKNUJSRDP-UHFFFAOYSA-N 0 1 514.648 4.545 20 0 KJADMN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000514391139 1066448277 /nfs/dbraw/zinc/44/82/77/1066448277.db2.gz HNFOSJXTSIBJOI-WFXMLNOXSA-N 0 1 587.949 4.568 20 0 KJADMN O=C(CCN1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)Nc1c(Cl)cccc1Cl ZINC000514391348 1066448331 /nfs/dbraw/zinc/44/83/31/1066448331.db2.gz HQRKSKGCRMVAAQ-UHFFFAOYSA-N 0 1 520.486 4.729 20 0 KJADMN COc1ccc(CN2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000514393408 1066457470 /nfs/dbraw/zinc/45/74/70/1066457470.db2.gz ZWUHISCTNJTTGU-UHFFFAOYSA-N 0 1 574.065 4.503 20 0 KJADMN COc1ccc(CN2CCCN(C(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)cc1 ZINC000514393886 1066457513 /nfs/dbraw/zinc/45/75/13/1066457513.db2.gz ALHXWJLYEORKIT-UHFFFAOYSA-N 0 1 510.988 4.713 20 0 KJADMN C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000514395747 1066460431 /nfs/dbraw/zinc/46/04/31/1066460431.db2.gz SCFDHHXQLNSEIR-AZUAARDMSA-N 0 1 512.079 4.717 20 0 KJADMN C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000514395748 1066460516 /nfs/dbraw/zinc/46/05/16/1066460516.db2.gz SCFDHHXQLNSEIR-ICSRJNTNSA-N 0 1 512.079 4.717 20 0 KJADMN C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000514395749 1066460480 /nfs/dbraw/zinc/46/04/80/1066460480.db2.gz SCFDHHXQLNSEIR-QUCCMNQESA-N 0 1 512.079 4.717 20 0 KJADMN C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000514395750 1066460461 /nfs/dbraw/zinc/46/04/61/1066460461.db2.gz SCFDHHXQLNSEIR-UYAOXDASSA-N 0 1 512.079 4.717 20 0 KJADMN COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N2CCCC2)c1 ZINC000514404261 1066452344 /nfs/dbraw/zinc/45/23/44/1066452344.db2.gz AHQXICJGCAYOGA-DEOSSOPVSA-N 0 1 503.565 4.520 20 0 KJADMN COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N2CCCC2)c1 ZINC000514404262 1066452295 /nfs/dbraw/zinc/45/22/95/1066452295.db2.gz AHQXICJGCAYOGA-XMMPIXPASA-N 0 1 503.565 4.520 20 0 KJADMN Cn1cnnc1Sc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000523349352 1066207373 /nfs/dbraw/zinc/20/73/73/1066207373.db2.gz BFPTZGLBVPQSBE-UHFFFAOYSA-N 0 1 500.005 4.673 20 0 KJADMN Cn1cnnc1Sc1ccc(NC(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2)cc1 ZINC000524326205 1066469199 /nfs/dbraw/zinc/46/91/99/1066469199.db2.gz KQZLOOLCKJDROR-UHFFFAOYSA-N 0 1 500.005 4.673 20 0 KJADMN Cn1cnnc1Sc1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000589449066 1066477732 /nfs/dbraw/zinc/47/77/32/1066477732.db2.gz BUICHXZXGFBVFH-UHFFFAOYSA-N 0 1 500.005 4.673 20 0 KJADMN O=C(Nc1nc(-c2cccs2)n[nH]1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl ZINC000917128178 1066484022 /nfs/dbraw/zinc/48/40/22/1066484022.db2.gz URQAVQDQQQCSFW-UHFFFAOYSA-N 0 1 500.005 4.580 20 0 KJADMN Cc1ccc([O-])c[n+]1C(C(=O)c1ccc2c(c1)CCC2)C(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000920486866 1066486776 /nfs/dbraw/zinc/48/67/76/1066486776.db2.gz NTAQXJRFZYJTOL-UHFFFAOYSA-O 0 1 500.688 4.942 20 0 KJADMN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1nc2ccc(Cl)cc2[nH]1)c1ccccc1 ZINC001182529998 1066510484 /nfs/dbraw/zinc/51/04/84/1066510484.db2.gz KBHGKIZUPYQWDF-VWLOTQADSA-N 0 1 500.002 4.788 20 0 KJADMN Cc1cc(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)ccc1Cl ZINC001217235643 1067167691 /nfs/dbraw/zinc/16/76/91/1067167691.db2.gz CEGKIMNEMKUTJN-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)ccc1Cl ZINC001217235646 1067167624 /nfs/dbraw/zinc/16/76/24/1067167624.db2.gz CEGKIMNEMKUTJN-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cccc(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1Cl ZINC001217235910 1067167731 /nfs/dbraw/zinc/16/77/31/1067167731.db2.gz DYSZTJHHRSRHLF-JOCHJYFZSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cccc(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1Cl ZINC001217235921 1067167838 /nfs/dbraw/zinc/16/78/38/1067167838.db2.gz DYSZTJHHRSRHLF-QFIPXVFZSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(Cl)cc(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1 ZINC001217237060 1067167817 /nfs/dbraw/zinc/16/78/17/1067167817.db2.gz LESOWKOGPIPNQA-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(Cl)cc(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1 ZINC001217237077 1067167650 /nfs/dbraw/zinc/16/76/50/1067167650.db2.gz LESOWKOGPIPNQA-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)cc1Cl ZINC001217237193 1067167703 /nfs/dbraw/zinc/16/77/03/1067167703.db2.gz LXTFBHINKJMENV-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)cc1Cl ZINC001217237195 1067167552 /nfs/dbraw/zinc/16/75/52/1067167552.db2.gz LXTFBHINKJMENV-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c(Cl)c1 ZINC001217237262 1067167601 /nfs/dbraw/zinc/16/76/01/1067167601.db2.gz MLCDVLFZVUQVGC-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c(Cl)c1 ZINC001217237266 1067167532 /nfs/dbraw/zinc/16/75/32/1067167532.db2.gz MLCDVLFZVUQVGC-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(Cl)cc1-c1noc(-c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217237352 1067167675 /nfs/dbraw/zinc/16/76/75/1067167675.db2.gz NGZFWNFPFGWWRO-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(Cl)cc1-c1noc(-c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217237353 1067167470 /nfs/dbraw/zinc/16/74/70/1067167470.db2.gz NGZFWNFPFGWWRO-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(Cl)c(-c2noc(-c3ccc4nnc([C@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1 ZINC001217238034 1067167763 /nfs/dbraw/zinc/16/77/63/1067167763.db2.gz SCQVZYQJJTVUBK-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1ccc(Cl)c(-c2noc(-c3ccc4nnc([C@@H]5CN(Cc6ccccc6)CCN5C)n4c3)n2)c1 ZINC001217238035 1067168530 /nfs/dbraw/zinc/16/85/30/1067168530.db2.gz SCQVZYQJJTVUBK-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(Cl)ccc1-c1noc(-c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217238058 1067168479 /nfs/dbraw/zinc/16/84/79/1067168479.db2.gz SLTJSSFQCRNDKT-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(Cl)ccc1-c1noc(-c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217238059 1067168343 /nfs/dbraw/zinc/16/83/43/1067168343.db2.gz SLTJSSFQCRNDKT-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1c(Cl)cccc1-c1noc(-c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217238304 1067168513 /nfs/dbraw/zinc/16/85/13/1067168513.db2.gz VFHTYKZXTBOPBR-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1c(Cl)cccc1-c1noc(-c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)n1 ZINC001217238307 1067168434 /nfs/dbraw/zinc/16/84/34/1067168434.db2.gz VFHTYKZXTBOPBR-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)c1nnc(Cc2ccccc2Cl)o1 ZINC001217748054 1067168390 /nfs/dbraw/zinc/16/83/90/1067168390.db2.gz JRLQNTSJSDDNQU-ZCYQVOJMSA-N 0 1 500.002 4.765 20 0 KJADMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)c1nnc(Cc2cccc(Cl)c2)o1 ZINC001217748163 1067168459 /nfs/dbraw/zinc/16/84/59/1067168459.db2.gz LNNKUTXJYMGGRK-ZCYQVOJMSA-N 0 1 500.002 4.765 20 0 KJADMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)c1nnc(Cc2ccc(Cl)cc2)o1 ZINC001217748190 1067168499 /nfs/dbraw/zinc/16/84/99/1067168499.db2.gz LZNXQIXJBFSKOY-ZCYQVOJMSA-N 0 1 500.002 4.765 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(-c3nnc(Cc4ccc(Cl)cc4)o3)cn21 ZINC001254237352 1067170756 /nfs/dbraw/zinc/17/07/56/1067170756.db2.gz KQCIMAMSAARTFG-HSZRJFAPSA-N 0 1 500.006 4.512 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(-c3nnc(Cc4ccc(Cl)cc4)o3)cn21 ZINC001254237384 1067170786 /nfs/dbraw/zinc/17/07/86/1067170786.db2.gz KQCIMAMSAARTFG-QHCPKHFHSA-N 0 1 500.006 4.512 20 0 KJADMN CC(C)(C)OC(=O)N1CC[C@H](N[C@@]2(O)C=Cc3ccccc3[C@@H]2c2c(O)ccc3ccccc32)CC1=O ZINC001254246191 1067170735 /nfs/dbraw/zinc/17/07/35/1067170735.db2.gz KSMIHAWBCDCUJJ-FXBCZQQTSA-N 0 1 500.595 4.908 20 0 KJADMN CC(C)(C)OC(=O)N1CC[C@H](N[C@]2(O)C=Cc3ccccc3[C@@H]2c2c(O)ccc3ccccc32)CC1=O ZINC001254246193 1067170766 /nfs/dbraw/zinc/17/07/66/1067170766.db2.gz KSMIHAWBCDCUJJ-HAALKUMUSA-N 0 1 500.595 4.908 20 0 KJADMN CC(C)(C)OC(=O)N1CC[C@H](N[C@]2(O)C=Cc3ccccc3[C@H]2c2c(O)ccc3ccccc32)CC1=O ZINC001254246194 1067170800 /nfs/dbraw/zinc/17/08/00/1067170800.db2.gz KSMIHAWBCDCUJJ-JWNPYGNMSA-N 0 1 500.595 4.908 20 0 KJADMN CC(C)(C)OC(=O)N1CC[C@H](N[C@@]2(O)C=Cc3ccccc3[C@H]2c2c(O)ccc3ccccc32)CC1=O ZINC001254246195 1067170622 /nfs/dbraw/zinc/17/06/22/1067170622.db2.gz KSMIHAWBCDCUJJ-PXDKOKKUSA-N 0 1 500.595 4.908 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(-c3nnc(Cc4ccccc4Cl)o3)cn21 ZINC001254342110 1067170842 /nfs/dbraw/zinc/17/08/42/1067170842.db2.gz PIRNESTXEUMAAS-HSZRJFAPSA-N 0 1 500.006 4.512 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(-c3nnc(Cc4ccccc4Cl)o3)cn21 ZINC001254342118 1067170650 /nfs/dbraw/zinc/17/06/50/1067170650.db2.gz PIRNESTXEUMAAS-QHCPKHFHSA-N 0 1 500.006 4.512 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(-c3nnc(Cc4cccc(Cl)c4)o3)cn21 ZINC001254420058 1067170590 /nfs/dbraw/zinc/17/05/90/1067170590.db2.gz ZFWGRFCQNVECGE-HSZRJFAPSA-N 0 1 500.006 4.512 20 0 KJADMN CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(-c3nnc(Cc4cccc(Cl)c4)o3)cn21 ZINC001254420059 1067170823 /nfs/dbraw/zinc/17/08/23/1067170823.db2.gz ZFWGRFCQNVECGE-QHCPKHFHSA-N 0 1 500.006 4.512 20 0 KJADMN Cc1cc(Cl)ccc1-c1nnc(-c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)o1 ZINC001255273550 1067170719 /nfs/dbraw/zinc/17/07/19/1067170719.db2.gz WZCBJZYQNUDRHE-HSZRJFAPSA-N 0 1 500.006 4.897 20 0 KJADMN Cc1cc(Cl)ccc1-c1nnc(-c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)o1 ZINC001255273551 1067170863 /nfs/dbraw/zinc/17/08/63/1067170863.db2.gz WZCBJZYQNUDRHE-QHCPKHFHSA-N 0 1 500.006 4.897 20 0 KJADMN