smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1cccnc1Sc1ccccc1 ZINC001445888930 1066631209 /nfs/dbraw/zinc/63/12/09/1066631209.db2.gz XGLBPSQSUIIQFK-LJQANCHMSA-N -1 3 453.995 4.986 20 10 JJCDHM COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1ccc([N+](=O)[O-])c(OC)c1[O-])CC2 ZINC001462005203 1067978521 /nfs/dbraw/zinc/97/85/21/1067978521.db2.gz PAIZAOVDICNCBR-NRFANRHFSA-N -1 3 456.520 4.535 20 10 JJCDHM Cc1ccc(Cc2nc(C(=O)N[C@H]3CCCN(Cc4cc(Cl)ccc4[O-])C3)cs2)cc1 ZINC001445887871 1066631183 /nfs/dbraw/zinc/63/11/83/1066631183.db2.gz VRHWRELJQHNUGK-FQEVSTJZSA-N -1 3 456.011 4.796 20 10 JJCDHM CCN(Cc1cc(Br)c([N+](=O)[O-])s1)Cc1cc(Br)ccc1[O-] ZINC001461942744 1067965602 /nfs/dbraw/zinc/96/56/02/1067965602.db2.gz SYKMSPCHWLWWBH-UHFFFAOYSA-N -1 3 450.152 4.909 20 10 JJCDHM O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1ccccc1C(=O)c1cccs1 ZINC001445884700 1066630296 /nfs/dbraw/zinc/63/02/96/1066630296.db2.gz PYARZULNDLXLHF-GOSISDBHSA-N -1 3 454.979 4.733 20 10 JJCDHM Cc1sc(Br)c(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c1C ZINC001445883892 1066630415 /nfs/dbraw/zinc/63/04/15/1066630415.db2.gz OJCXXMOMICHCBB-HNNXBMFYSA-N -1 3 457.821 4.881 20 10 JJCDHM Cc1cc(Br)c([O-])c(CNc2ccc3c(c2)nc(C(F)(F)F)n3[C@@H](C)CO)c1 ZINC001461564936 1067889915 /nfs/dbraw/zinc/88/99/15/1067889915.db2.gz NUTPCVCHOPLFGF-NSHDSACASA-N -1 3 458.278 4.997 20 10 JJCDHM Cc1cc(C(=O)Nc2ccc(Br)cc2-c2nnn[n-]2)c(C)n1-c1ccccc1C ZINC001454414031 1066280936 /nfs/dbraw/zinc/28/09/36/1066280936.db2.gz QXUQNYYGTIPUOR-UHFFFAOYSA-N -1 3 451.328 4.597 20 10 JJCDHM Cc1cc(C(=O)Nc2ccc(Br)cc2-c2nn[n-]n2)c(C)n1-c1ccccc1C ZINC001454414031 1066280948 /nfs/dbraw/zinc/28/09/48/1066280948.db2.gz QXUQNYYGTIPUOR-UHFFFAOYSA-N -1 3 451.328 4.597 20 10 JJCDHM O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1cc(-c2ccc(Cl)s2)on1 ZINC001445885599 1066631268 /nfs/dbraw/zinc/63/12/68/1066631268.db2.gz RQAKIONHXVVPFK-AWEZNQCLSA-N -1 3 452.363 4.810 20 10 JJCDHM O=C(NC1CCN(c2ccc(OC(F)F)cc2)CC1)c1cc(Cc2ccccc2)ccc1[O-] ZINC001464697685 1068828068 /nfs/dbraw/zinc/82/80/68/1068828068.db2.gz QVOKYENRWJIHGM-UHFFFAOYSA-N -1 3 452.501 4.983 20 10 JJCDHM COC(=O)CN(Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)Cc1cc(Cl)ccc1[O-] ZINC001459688633 1067384199 /nfs/dbraw/zinc/38/41/99/1067384199.db2.gz UVFKVYKDBNARFH-UHFFFAOYSA-N -1 3 454.832 4.895 20 10 JJCDHM Cc1cc([O-])c(CN2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1Cl ZINC001461891327 1067955748 /nfs/dbraw/zinc/95/57/48/1067955748.db2.gz ZYYMVMHJFQYJRA-UHFFFAOYSA-N -1 3 450.966 4.891 20 10 JJCDHM COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1ccc([N+](=O)[O-])c(OC)c1[O-])CC2 ZINC001462005204 1067978661 /nfs/dbraw/zinc/97/86/61/1067978661.db2.gz PAIZAOVDICNCBR-OAQYLSRUSA-N -1 3 456.520 4.535 20 10 JJCDHM COC(=O)CN(CCC(=O)Nc1ccccc1-c1ccccc1)Cc1cc(Cl)ccc1[O-] ZINC001459684527 1067382767 /nfs/dbraw/zinc/38/27/67/1067382767.db2.gz ITOBLFPAKOBVEA-UHFFFAOYSA-N -1 3 452.938 4.716 20 10 JJCDHM CC(C)(C)OC(=O)N1CCC[C@@H]1C1CCN(Cc2cc(Br)cc(F)c2[O-])CC1 ZINC001461922695 1067961870 /nfs/dbraw/zinc/96/18/70/1067961870.db2.gz POMGOUIEDMZRNI-GOSISDBHSA-N -1 3 457.384 4.905 20 10 JJCDHM Cc1sc(Br)c(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)c1C ZINC001445883896 1066630472 /nfs/dbraw/zinc/63/04/72/1066630472.db2.gz OJCXXMOMICHCBB-OAHLLOKOSA-N -1 3 457.821 4.881 20 10 JJCDHM O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1cc(-c2ccc(Cl)s2)on1 ZINC001445885604 1066631045 /nfs/dbraw/zinc/63/10/45/1066631045.db2.gz RQAKIONHXVVPFK-CQSZACIVSA-N -1 3 452.363 4.810 20 10 JJCDHM COc1ccc([C@@H]2CN(Cc3cc(Cl)cc(C(C)=O)c3[O-])C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC001460652536 1067688018 /nfs/dbraw/zinc/68/80/18/1067688018.db2.gz SPYPVSRZCNDZOU-FCHUYYIVSA-N -1 3 474.985 4.750 20 10 JJCDHM [O-]c1c(Br)cc(Br)cc1CNCc1cccnc1OC1CCCC1 ZINC001461041044 1067767951 /nfs/dbraw/zinc/76/79/51/1067767951.db2.gz UEQJZNPJQBKIHO-UHFFFAOYSA-N -1 3 456.178 4.923 20 10 JJCDHM Cc1ccc(C)n1-c1ccc(C(=O)Nc2[n-]ncc2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC001461827845 1067942858 /nfs/dbraw/zinc/94/28/58/1067942858.db2.gz PLVLEGONAAYPNG-UHFFFAOYSA-N -1 3 454.939 4.556 20 10 JJCDHM Cc1ccc(C)n1-c1ccc(C(=O)Nc2n[n-]cc2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC001461827845 1067942865 /nfs/dbraw/zinc/94/28/65/1067942865.db2.gz PLVLEGONAAYPNG-UHFFFAOYSA-N -1 3 454.939 4.556 20 10 JJCDHM Cc1cc(Cl)c(S(=O)(=O)[N-][C@@H](C)Cc2ccc(N(C)C)cc2C)c(Br)c1 ZINC001463905409 1068561217 /nfs/dbraw/zinc/56/12/17/1068561217.db2.gz PKULANSXLOLEHB-AWEZNQCLSA-N -1 3 459.837 4.695 20 10 JJCDHM O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1cccnc1Sc1ccccc1 ZINC001445888923 1066631226 /nfs/dbraw/zinc/63/12/26/1066631226.db2.gz XGLBPSQSUIIQFK-IBGZPJMESA-N -1 3 453.995 4.986 20 10 JJCDHM Cc1cc(Br)c([O-])c(CNc2ccc3c(c2)nc(C(F)(F)F)n3[C@H](C)CO)c1 ZINC001461564934 1067889863 /nfs/dbraw/zinc/88/98/63/1067889863.db2.gz NUTPCVCHOPLFGF-LLVKDONJSA-N -1 3 458.278 4.997 20 10 JJCDHM Cc1ccc(Cc2nc(C(=O)N[C@@H]3CCCN(Cc4cc(Cl)ccc4[O-])C3)cs2)cc1 ZINC001445887878 1066631246 /nfs/dbraw/zinc/63/12/46/1066631246.db2.gz VRHWRELJQHNUGK-HXUWFJFHSA-N -1 3 456.011 4.796 20 10 JJCDHM O=C(CCC(=O)c1ccc2ccccc2c1)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC001445889894 1066631832 /nfs/dbraw/zinc/63/18/32/1066631832.db2.gz ZZQXFTHEQSZUNM-HSZRJFAPSA-N -1 3 450.966 4.943 20 10 JJCDHM C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1ccc(-c2ccc(Cl)cc2)s1 ZINC001446910465 1066756403 /nfs/dbraw/zinc/75/64/03/1066756403.db2.gz OGJJYOIUXMIBCZ-LBPRGKRZSA-N -1 3 450.969 4.637 20 10 JJCDHM C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1ccc(-c2ccc(Cl)cc2)s1 ZINC001446910460 1066756528 /nfs/dbraw/zinc/75/65/28/1066756528.db2.gz OGJJYOIUXMIBCZ-GFCCVEGCSA-N -1 3 450.969 4.637 20 10 JJCDHM COC(=O)c1sc2ccccc2c1S(=O)(=O)[N-]Cc1cc(C)n(-c2ccccc2)c1C ZINC001464235062 1068667751 /nfs/dbraw/zinc/66/77/51/1068667751.db2.gz QCCMSJUNTUWFHP-UHFFFAOYSA-N -1 3 454.573 4.574 20 10 JJCDHM CN(C)c1ccc(CN(C(=O)C[C@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)C2CC2)cc1 ZINC001441135370 1066010138 /nfs/dbraw/zinc/01/01/38/1066010138.db2.gz WRWDAURTBSTQHQ-SANMLTNESA-N -1 3 457.574 4.511 20 10 JJCDHM O=[N+]([O-])c1ccc(CN(Cc2cc(Br)cc(Br)c2[O-])C2CC2)cc1 ZINC001461874369 1067952535 /nfs/dbraw/zinc/95/25/35/1067952535.db2.gz XVCYJUUQUHJZJG-UHFFFAOYSA-N -1 3 456.134 4.990 20 10 JJCDHM CCOC(=O)c1nn(-c2ccccc2)cc1CN(CC)Cc1cc(Br)ccc1[O-] ZINC001461928528 1067962776 /nfs/dbraw/zinc/96/27/76/1067962776.db2.gz STQDTKYNBPWFTR-UHFFFAOYSA-N -1 3 458.356 4.539 20 10 JJCDHM [O-]c1cc(F)c(F)cc1CN1CCC(c2nc(-c3ccccc3Br)no2)CC1 ZINC001462194609 1068026600 /nfs/dbraw/zinc/02/66/00/1068026600.db2.gz XLQHWPIDYUXMET-UHFFFAOYSA-N -1 3 450.283 4.863 20 10 JJCDHM CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC001463148589 1068303051 /nfs/dbraw/zinc/30/30/51/1068303051.db2.gz VSQDGIWYQVKSPN-HXUWFJFHSA-N -1 3 451.032 4.676 20 10 JJCDHM CCC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC001463148581 1068303216 /nfs/dbraw/zinc/30/32/16/1068303216.db2.gz VSQDGIWYQVKSPN-FQEVSTJZSA-N -1 3 451.032 4.676 20 10 JJCDHM Cc1cc(Cl)c(S(=O)(=O)[N-][C@H](C)Cc2ccc(N(C)C)cc2C)c(Br)c1 ZINC001463905414 1068561098 /nfs/dbraw/zinc/56/10/98/1068561098.db2.gz PKULANSXLOLEHB-CQSZACIVSA-N -1 3 459.837 4.695 20 10 JJCDHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)N[C@@H](C)c3ccccc3O)ccc2C)c(C)c1 ZINC001454802649 1066333973 /nfs/dbraw/zinc/33/39/73/1066333973.db2.gz BVVJTLLOJIVKME-IBGZPJMESA-N -1 3 452.576 4.918 20 10 JJCDHM CC(C)(C)OC(=O)N1CCC[C@H]1C1CCN(Cc2cc(Br)cc(F)c2[O-])CC1 ZINC001461922696 1067961912 /nfs/dbraw/zinc/96/19/12/1067961912.db2.gz POMGOUIEDMZRNI-SFHVURJKSA-N -1 3 457.384 4.905 20 10 JJCDHM CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2c([O-])cccc2Br)[C@@H]1C(F)(F)F ZINC001462380665 1068063379 /nfs/dbraw/zinc/06/33/79/1068063379.db2.gz OOEBNFDJMFLRSM-LRDDRELGSA-N -1 3 467.326 4.822 20 10 JJCDHM Cc1cc(CC[N-]S(=O)(=O)c2cc(F)ccc2Br)c(C)n1-c1ccccc1 ZINC001464185163 1068647013 /nfs/dbraw/zinc/64/70/13/1068647013.db2.gz KVFAAIPSHJHLIL-UHFFFAOYSA-N -1 3 451.361 4.517 20 10 JJCDHM CN(C)c1ccc(CN(C(=O)C[C@@H](NC(=O)c2ccc([O-])cc2)c2ccccc2)C2CC2)cc1 ZINC001441135367 1066010070 /nfs/dbraw/zinc/01/00/70/1066010070.db2.gz WRWDAURTBSTQHQ-AREMUKBSSA-N -1 3 457.574 4.511 20 10 JJCDHM O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)c1ccccc1C(=O)c1cccs1 ZINC001445884714 1066630915 /nfs/dbraw/zinc/63/09/15/1066630915.db2.gz PYARZULNDLXLHF-SFHVURJKSA-N -1 3 454.979 4.733 20 10 JJCDHM Cn1c(CNCc2cc(Br)cc(Br)c2[O-])nc2cccc(Cl)c21 ZINC001461437684 1067856346 /nfs/dbraw/zinc/85/63/46/1067856346.db2.gz POBLKLIHCPGCQI-UHFFFAOYSA-N -1 3 459.569 4.747 20 10 JJCDHM CCOC(=O)c1cccc2[n-]c(NC(=O)Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)nc21 ZINC001463313746 1068352689 /nfs/dbraw/zinc/35/26/89/1068352689.db2.gz LCHIHJFAFXUWHY-UHFFFAOYSA-N -1 3 450.926 4.982 20 10 JJCDHM O=C(CCC(=O)c1ccc2ccccc2c1)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC001445889899 1066631762 /nfs/dbraw/zinc/63/17/62/1066631762.db2.gz ZZQXFTHEQSZUNM-QHCPKHFHSA-N -1 3 450.966 4.943 20 10 JJCDHM Cc1cc([O-])c(CN2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c(Cl)c1 ZINC001461890842 1067955799 /nfs/dbraw/zinc/95/57/99/1067955799.db2.gz XAABDVDSHQWEND-UHFFFAOYSA-N -1 3 450.966 4.891 20 10 JJCDHM [O-]c1cccc(Br)c1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC001462030213 1067984620 /nfs/dbraw/zinc/98/46/20/1067984620.db2.gz GSKYNFPRWZBPJO-UHFFFAOYSA-N -1 3 450.686 4.544 20 10 JJCDHM