smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C[N@H+]2CCCC23CCN(c2ccc4c(ccc(Cl)c4[N+](=O)[O-])n2)CC3)cs1 ZINC001164694047 719810511 /nfs/dbraw/zinc/81/05/11/719810511.db2.gz UEWQQUAXFXJEMC-UHFFFAOYSA-N 1 1 457.987 5.196 20 5 JKBDMO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164834276 720549186 /nfs/dbraw/zinc/54/91/86/720549186.db2.gz DGCDATJOFIDPRH-FDFHNCONSA-N 1 1 461.013 5.011 20 5 JKBDMO CC(C)[N@@H+]1[C@@H]2CCN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164834275 720549545 /nfs/dbraw/zinc/54/95/45/720549545.db2.gz DGCDATJOFIDPRH-BHIFYINESA-N 1 1 461.013 5.011 20 5 JKBDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164793014 721494193 /nfs/dbraw/zinc/49/41/93/721494193.db2.gz ZCQTWCIJVXMJMQ-UHFFFAOYSA-N 1 1 451.958 5.072 20 5 JKBDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164791981 721497240 /nfs/dbraw/zinc/49/72/40/721497240.db2.gz IBZYQAYTGMYRMZ-UHFFFAOYSA-N 1 1 451.958 5.072 20 5 JKBDMO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164714882 720120913 /nfs/dbraw/zinc/12/09/13/720120913.db2.gz DAZQRNGYDWVYQZ-QHCPKHFHSA-N 1 1 488.035 5.339 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164836471 720712683 /nfs/dbraw/zinc/71/26/83/720712683.db2.gz BCOHZUAWTRHAKW-FQEVSTJZSA-N 1 1 466.969 5.056 20 5 JKBDMO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164789995 721460488 /nfs/dbraw/zinc/46/04/88/721460488.db2.gz YWEWWKHRZLGYOK-QHCPKHFHSA-N 1 1 495.067 5.170 20 5 JKBDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164795854 721500943 /nfs/dbraw/zinc/50/09/43/721500943.db2.gz MAYWEFNPBZTSCM-UHFFFAOYSA-N 1 1 451.958 5.072 20 5 JKBDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164796327 721503826 /nfs/dbraw/zinc/50/38/26/721503826.db2.gz RWCLATVCTJNPKJ-UHFFFAOYSA-N 1 1 451.958 5.072 20 5 JKBDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@@H]21 ZINC001165020668 721813728 /nfs/dbraw/zinc/81/37/28/721813728.db2.gz CHXOKJPWKBTHAT-AKIFATBCSA-N 1 1 458.009 5.568 20 5 JKBDMO Cc1nc(C[N@H+]2CCCC23CCN(c2cc4ccc(Cl)nc4cc2[N+](=O)[O-])CC3)cs1 ZINC001164700936 719816747 /nfs/dbraw/zinc/81/67/47/719816747.db2.gz NIFCXGDLTRSHDL-UHFFFAOYSA-N 1 1 457.987 5.196 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164843780 720697650 /nfs/dbraw/zinc/69/76/50/720697650.db2.gz QWWSZTUMSJXOHL-LJQANCHMSA-N 1 1 466.969 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)CC2 ZINC001164836472 720712999 /nfs/dbraw/zinc/71/29/99/720712999.db2.gz BCOHZUAWTRHAKW-HXUWFJFHSA-N 1 1 466.969 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)CC2 ZINC001164841611 720727317 /nfs/dbraw/zinc/72/73/17/720727317.db2.gz UZMQSIAUYAJFFN-QHCPKHFHSA-N 1 1 476.552 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164841570 720727652 /nfs/dbraw/zinc/72/76/52/720727652.db2.gz UKUQROZVUOPJPD-HXUWFJFHSA-N 1 1 466.969 5.056 20 5 JKBDMO Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CCCN(c3ccc4ccc5ccc(Cl)nc5c4n3)C2)C1 ZINC001164776691 721352757 /nfs/dbraw/zinc/35/27/57/721352757.db2.gz CCOXBTNQRRWKMI-HHHXNRCGSA-N 1 1 492.023 5.160 20 5 JKBDMO FC1(F)CCN(c2ccc3ccc4ccc(Cl)nc4c3n2)C[C@]12CC[N@@H+](Cc1ccccn1)C2 ZINC001164908583 721706188 /nfs/dbraw/zinc/70/61/88/721706188.db2.gz YGHCPLIVPWHPRK-RUZDIDTESA-N 1 1 479.962 5.569 20 5 JKBDMO O=[N+]([O-])c1cc(-c2ccc(N3CCC[C@]4(CC[N@H+]4Cc4cccc(F)c4)C3)nn2)ccc1Cl ZINC001164997944 722211159 /nfs/dbraw/zinc/21/11/59/722211159.db2.gz TXQSFJGOMWDZDL-DEOSSOPVSA-N 1 1 467.932 5.089 20 5 JKBDMO Cc1nc(C[N@H+]2CCCC23CCN(c2nc4ccccc4c(Cl)c2[N+](=O)[O-])CC3)cs1 ZINC001164692602 719807740 /nfs/dbraw/zinc/80/77/40/719807740.db2.gz KTNWHGIDPURBPU-UHFFFAOYSA-N 1 1 457.987 5.196 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@H]4[C@H]3CC[N@@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727508 720486138 /nfs/dbraw/zinc/48/61/38/720486138.db2.gz NFXWCMIDYSFKNZ-FCHUYYIVSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@H]4[C@H]3CC[N@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727508 720486141 /nfs/dbraw/zinc/48/61/41/720486141.db2.gz NFXWCMIDYSFKNZ-FCHUYYIVSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@H]4[C@@H]3CC[N@@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727510 720486986 /nfs/dbraw/zinc/48/69/86/720486986.db2.gz NFXWCMIDYSFKNZ-VXKWHMMOSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@H]4[C@@H]3CC[N@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727510 720487003 /nfs/dbraw/zinc/48/70/03/720487003.db2.gz NFXWCMIDYSFKNZ-VXKWHMMOSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@@H]4[C@H]3CC[N@@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727509 720487250 /nfs/dbraw/zinc/48/72/50/720487250.db2.gz NFXWCMIDYSFKNZ-FGZHOGPDSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@@H]4[C@H]3CC[N@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727509 720487252 /nfs/dbraw/zinc/48/72/52/720487252.db2.gz NFXWCMIDYSFKNZ-FGZHOGPDSA-N 1 1 485.922 5.103 20 5 JKBDMO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)CC[C@@H]21 ZINC001164834279 720550068 /nfs/dbraw/zinc/55/00/68/720550068.db2.gz DGCDATJOFIDPRH-FSSWDIPSSA-N 1 1 461.013 5.011 20 5 JKBDMO CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1cc(Oc3ccnc(Cl)c3)c(F)cc1[N+](=O)[O-])[C@H]2C ZINC001164860759 720962644 /nfs/dbraw/zinc/96/26/44/720962644.db2.gz RQJYZUDVFRIYJW-HNNXBMFYSA-N 1 1 488.951 5.193 20 5 JKBDMO FC1(F)CCN(c2ccc3ccc4ccc(Cl)nc4c3n2)C[C@@]12CC[N@@H+](Cc1ccccn1)C2 ZINC001164908592 721707435 /nfs/dbraw/zinc/70/74/35/721707435.db2.gz YGHCPLIVPWHPRK-VWLOTQADSA-N 1 1 479.962 5.569 20 5 JKBDMO O=[N+]([O-])c1cc(-c2ccc(N3CCC[C@@]4(CC[N@H+]4Cc4cccc(F)c4)C3)nn2)ccc1Cl ZINC001164997955 722211793 /nfs/dbraw/zinc/21/17/93/722211793.db2.gz TXQSFJGOMWDZDL-XMMPIXPASA-N 1 1 467.932 5.089 20 5 JKBDMO Cc1nc(C[N@H+]2CCCC23CCN(c2ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn2)CC3)cs1 ZINC001164692203 719815602 /nfs/dbraw/zinc/81/56/02/719815602.db2.gz ODESLKZDLCBREL-UHFFFAOYSA-N 1 1 485.013 5.105 20 5 JKBDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@H]21 ZINC001165020670 721813582 /nfs/dbraw/zinc/81/35/82/721813582.db2.gz CHXOKJPWKBTHAT-MDNUFGMLSA-N 1 1 458.009 5.568 20 5 JKBDMO Cc1nc(C[N@H+]2CCCC23CCN(c2cc(Cl)nc4ccc([N+](=O)[O-])cc42)CC3)cs1 ZINC001164693594 719813851 /nfs/dbraw/zinc/81/38/51/719813851.db2.gz WXXGQDGWAQVFBG-UHFFFAOYSA-N 1 1 457.987 5.196 20 5 JKBDMO CCc1cc(N2CCC3(CCC[N@H+]3Cc3csc(C)n3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164691666 719814320 /nfs/dbraw/zinc/81/43/20/719814320.db2.gz JLSSFSJRLQGMAM-UHFFFAOYSA-N 1 1 478.622 5.014 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164844471 720692652 /nfs/dbraw/zinc/69/26/52/720692652.db2.gz SEHUZIBQNLNQKV-QHCPKHFHSA-N 1 1 473.020 5.696 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])CC2 ZINC001164841566 720727499 /nfs/dbraw/zinc/72/74/99/720727499.db2.gz UKUQROZVUOPJPD-FQEVSTJZSA-N 1 1 466.969 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)CC2 ZINC001164841607 720728087 /nfs/dbraw/zinc/72/80/87/720728087.db2.gz UZMQSIAUYAJFFN-HSZRJFAPSA-N 1 1 476.552 5.056 20 5 JKBDMO Cc1ccc(-c2nc3sccc3c(N3CCn4c(C[N@H+](C)C(C)C)cnc4[C@H]3C)n2)cc1[N+](=O)[O-] ZINC001164859699 721003053 /nfs/dbraw/zinc/00/30/53/721003053.db2.gz LMNCHUZMFLUYSW-QGZVFWFLSA-N 1 1 491.621 5.193 20 5 JKBDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@H]21 ZINC001165020672 721813611 /nfs/dbraw/zinc/81/36/11/721813611.db2.gz CHXOKJPWKBTHAT-YMPZKCBVSA-N 1 1 458.009 5.568 20 5 JKBDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)C[C@@H]21 ZINC001165020662 721813722 /nfs/dbraw/zinc/81/37/22/721813722.db2.gz CHXOKJPWKBTHAT-ACIOBRDBSA-N 1 1 458.009 5.568 20 5 JKBDMO O=[N+]([O-])c1cc(F)c(Oc2ccnc(Cl)c2)cc1N1CCC2(CC[N@@H+](Cc3cccnc3)C2)CC1 ZINC001164952440 722017318 /nfs/dbraw/zinc/01/73/18/722017318.db2.gz KLGGQQJIDAPPLX-UHFFFAOYSA-N 1 1 497.958 5.462 20 5 JKBDMO Clc1ccc2ccc3ccc(N4CCC5(CC4)C[N@@H+](Cc4cccs4)CCO5)nc3c2n1 ZINC001164698201 719892662 /nfs/dbraw/zinc/89/26/62/719892662.db2.gz POXSMSCVDBKIQC-UHFFFAOYSA-N 1 1 465.022 5.369 20 5 JKBDMO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164714881 720120752 /nfs/dbraw/zinc/12/07/52/720120752.db2.gz DAZQRNGYDWVYQZ-HSZRJFAPSA-N 1 1 488.035 5.339 20 5 JKBDMO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc4ccc5ccc(Cl)nc5c4n3)CC[C@@H]21 ZINC001164834278 720549368 /nfs/dbraw/zinc/54/93/68/720549368.db2.gz DGCDATJOFIDPRH-FKBYEOEOSA-N 1 1 461.013 5.011 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164841129 720684826 /nfs/dbraw/zinc/68/48/26/720684826.db2.gz HTLKEDIDFMPOHS-LJQANCHMSA-N 1 1 466.969 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])CC2 ZINC001164841126 720686342 /nfs/dbraw/zinc/68/63/42/720686342.db2.gz HTLKEDIDFMPOHS-IBGZPJMESA-N 1 1 466.969 5.056 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)CC2 ZINC001164843776 720698379 /nfs/dbraw/zinc/69/83/79/720698379.db2.gz QWWSZTUMSJXOHL-IBGZPJMESA-N 1 1 466.969 5.056 20 5 JKBDMO Cc1nc(C[N@H+]2CCCC23CCN(c2ccc4ccc5ccc(Cl)nc5c4n2)CC3)cs1 ZINC001164694515 719809347 /nfs/dbraw/zinc/80/93/47/719809347.db2.gz ZFZBHFFXGMGVAA-UHFFFAOYSA-N 1 1 464.038 5.836 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@@H]4[C@@H]3CC[N@@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727511 720486186 /nfs/dbraw/zinc/48/61/86/720486186.db2.gz NFXWCMIDYSFKNZ-YADHBBJMSA-N 1 1 485.922 5.103 20 5 JKBDMO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC[C@@H]4[C@@H]3CC[N@H+]4Cc3cccnc3)cnc2Cl)c1 ZINC001164727511 720486199 /nfs/dbraw/zinc/48/61/99/720486199.db2.gz NFXWCMIDYSFKNZ-YADHBBJMSA-N 1 1 485.922 5.103 20 5 JKBDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164844463 720693526 /nfs/dbraw/zinc/69/35/26/720693526.db2.gz SEHUZIBQNLNQKV-HSZRJFAPSA-N 1 1 473.020 5.696 20 5 JKBDMO CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1cc(Oc3ccnc(Cl)c3)c(F)cc1[N+](=O)[O-])[C@@H]2C ZINC001164860763 720962461 /nfs/dbraw/zinc/96/24/61/720962461.db2.gz RQJYZUDVFRIYJW-OAHLLOKOSA-N 1 1 488.951 5.193 20 5 JKBDMO Cc1ccc(-c2nc3sccc3c(N3CCn4c(C[N@H+](C)C(C)C)cnc4[C@@H]3C)n2)cc1[N+](=O)[O-] ZINC001164859698 721004002 /nfs/dbraw/zinc/00/40/02/721004002.db2.gz LMNCHUZMFLUYSW-KRWDZBQOSA-N 1 1 491.621 5.193 20 5 JKBDMO Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3ccc4ccc5ccc(Cl)nc5c4n3)C2)C1 ZINC001164776696 721352658 /nfs/dbraw/zinc/35/26/58/721352658.db2.gz CCOXBTNQRRWKMI-MHZLTWQESA-N 1 1 492.023 5.160 20 5 JKBDMO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164789971 721460491 /nfs/dbraw/zinc/46/04/91/721460491.db2.gz YWEWWKHRZLGYOK-HSZRJFAPSA-N 1 1 495.067 5.170 20 5 JKBDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)CC2 ZINC001164792647 721495996 /nfs/dbraw/zinc/49/59/96/721495996.db2.gz SXYZSWUPSCZGII-UHFFFAOYSA-N 1 1 458.009 5.712 20 5 JKBDMO C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164908983 721755550 /nfs/dbraw/zinc/75/55/50/721755550.db2.gz BBYUTWYWNYBCQH-UHFFFAOYSA-N 1 1 469.976 5.619 20 5 JKBDMO C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164908983 721755552 /nfs/dbraw/zinc/75/55/52/721755552.db2.gz BBYUTWYWNYBCQH-UHFFFAOYSA-N 1 1 469.976 5.619 20 5 JKBDMO