smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](Oc1ccc(C)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034870 570312320 /nfs/dbraw/zinc/31/23/20/570312320.db2.gz SVZSEKLMENMAEL-QHCPKHFHSA-N 0 3 396.531 3.942 40 70 GHIBHN CC(C)c1ccc2oc(=O)cc(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2c1 ZINC000217568230 570318523 /nfs/dbraw/zinc/31/85/23/570318523.db2.gz HNQQIZKIRWUJKQ-QFBILLFUSA-N 0 3 390.483 3.697 40 70 GHIBHN CC[C@H](Oc1ccccc1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217025711 570311981 /nfs/dbraw/zinc/31/19/81/570311981.db2.gz HUHIPOJFZTZHCE-QFIPXVFZSA-N 0 3 396.531 3.942 40 70 GHIBHN CN1CCC(Oc2ccc(CNC(=O)CCSc3ccccc3)cc2)CC1 ZINC000216929438 570309396 /nfs/dbraw/zinc/30/93/96/570309396.db2.gz UOQRCPWUUNCGQY-UHFFFAOYSA-N 0 3 384.545 3.958 40 70 GHIBHN COc1ccc(/C=C/C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1OC ZINC000216927062 570309664 /nfs/dbraw/zinc/30/96/64/570309664.db2.gz CTIYNFREVMTFNO-VZUCSPMQSA-N 0 3 396.487 3.829 40 70 GHIBHN Cc1cccc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216946064 570310034 /nfs/dbraw/zinc/31/00/34/570310034.db2.gz LKWVIBHIQKOXHX-GOSISDBHSA-N 0 3 382.504 3.552 40 70 GHIBHN CN1CCC(Oc2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)CC1 ZINC000217934123 570322800 /nfs/dbraw/zinc/32/28/00/570322800.db2.gz UWNKMVOVEFZDJH-YCRREMRBSA-N 0 3 380.444 3.540 40 70 GHIBHN CN1CCC(Oc2ccc(CNC(=O)COc3ccc(Cl)cc3)cc2)CC1 ZINC000216925190 570309654 /nfs/dbraw/zinc/30/96/54/570309654.db2.gz SCGCVRQGDYCOKK-UHFFFAOYSA-N 0 3 388.895 3.508 40 70 GHIBHN C[C@H](NC(=O)c1ccccc1NC(=O)CC1CCN(C)CC1)c1ccccc1 ZINC000216894856 570308997 /nfs/dbraw/zinc/30/89/97/570308997.db2.gz MGZDXLXGGDBOMM-KRWDZBQOSA-N 0 3 379.504 3.848 40 70 GHIBHN CC[C@@H](Oc1ccccc1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217025671 570311891 /nfs/dbraw/zinc/31/18/91/570311891.db2.gz HUHIPOJFZTZHCE-JOCHJYFZSA-N 0 3 396.531 3.942 40 70 GHIBHN Cc1ccc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 ZINC000217033121 570312225 /nfs/dbraw/zinc/31/22/25/570312225.db2.gz UNZLQSZUZIMIKG-LJQANCHMSA-N 0 3 396.531 3.860 40 70 GHIBHN CC(C)Oc1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217013432 205936907 /nfs/dbraw/zinc/93/69/07/205936907.db2.gz OZSNURJVFVZMEQ-UHFFFAOYSA-N 0 3 382.504 3.877 40 70 GHIBHN CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027698 570312085 /nfs/dbraw/zinc/31/20/85/570312085.db2.gz BARWJNGBHKFJHZ-JOCHJYFZSA-N 0 3 398.503 3.964 40 70 GHIBHN CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216947409 570310291 /nfs/dbraw/zinc/31/02/91/570310291.db2.gz XFVKOMWNEWSMJH-QFIPXVFZSA-N 0 3 398.503 3.964 40 70 GHIBHN Cc1ccc(OCCCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216946649 570310377 /nfs/dbraw/zinc/31/03/77/570310377.db2.gz MVBLDORUEGWJPL-UHFFFAOYSA-N 0 3 396.531 3.943 40 70 GHIBHN COc1cccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024893 570311599 /nfs/dbraw/zinc/31/15/99/570311599.db2.gz MMHGHWHXBXMBNE-MRXNPFEDSA-N 0 3 384.476 3.574 40 70 GHIBHN Cc1ccc(C)c(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217015218 570311186 /nfs/dbraw/zinc/31/11/86/570311186.db2.gz MRMTWPKGNDRHPP-IBGZPJMESA-N 0 3 396.531 3.860 40 70 GHIBHN CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216947390 570310284 /nfs/dbraw/zinc/31/02/84/570310284.db2.gz XFVKOMWNEWSMJH-JOCHJYFZSA-N 0 3 398.503 3.964 40 70 GHIBHN Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000217032608 208826770 /nfs/dbraw/zinc/82/67/70/208826770.db2.gz SGGLUFBNSPAJOD-IBGZPJMESA-N 0 3 396.531 3.860 40 70 GHIBHN COc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216947190 570310373 /nfs/dbraw/zinc/31/03/73/570310373.db2.gz XTNFAEPAALGDCT-INIZCTEOSA-N 0 3 384.476 3.574 40 70 GHIBHN Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217012706 570311214 /nfs/dbraw/zinc/31/12/14/570311214.db2.gz CXAWFBWYCMDCSS-SFHVURJKSA-N 0 3 382.504 3.552 40 70 GHIBHN Cc1ccc(-c2noc(CNC(=O)c3ccc(CN4CCCCC4)cc3)n2)cc1 ZINC000218612610 570337933 /nfs/dbraw/zinc/33/79/33/570337933.db2.gz XIGMZFZDGUINGD-UHFFFAOYSA-N 0 3 390.487 3.961 40 70 GHIBHN CN1CCC(Oc2ccc(CNC(=O)COc3ccccc3Cl)cc2)CC1 ZINC000216950593 570310342 /nfs/dbraw/zinc/31/03/42/570310342.db2.gz YIVGXYMIHRZLNX-UHFFFAOYSA-N 0 3 388.895 3.508 40 70 GHIBHN Cc1cc(C)cc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217033569 570312403 /nfs/dbraw/zinc/31/24/03/570312403.db2.gz VJYYETZFIAUDBT-IBGZPJMESA-N 0 3 396.531 3.860 40 70 GHIBHN CC[C@@H](Oc1ccc(C)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034832 570312501 /nfs/dbraw/zinc/31/25/01/570312501.db2.gz SVZSEKLMENMAEL-HSZRJFAPSA-N 0 3 396.531 3.942 40 70 GHIBHN COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217032031 570312053 /nfs/dbraw/zinc/31/20/53/570312053.db2.gz NGYADSKMSCPHKZ-INIZCTEOSA-N 0 3 384.476 3.574 40 70 GHIBHN COc1cccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024859 570311419 /nfs/dbraw/zinc/31/14/19/570311419.db2.gz MMHGHWHXBXMBNE-INIZCTEOSA-N 0 3 384.476 3.574 40 70 GHIBHN Cc1ccccc1O[C@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023052 570311606 /nfs/dbraw/zinc/31/16/06/570311606.db2.gz HTHKYXVCUQZHBG-GOSISDBHSA-N 0 3 382.504 3.552 40 70 GHIBHN COc1ccc(OCCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216946813 570310327 /nfs/dbraw/zinc/31/03/27/570310327.db2.gz SOVCXVLBXLKEFT-UHFFFAOYSA-N 0 3 398.503 3.966 40 70 GHIBHN Cc1ccc(C)c(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217015263 570311168 /nfs/dbraw/zinc/31/11/68/570311168.db2.gz MRMTWPKGNDRHPP-LJQANCHMSA-N 0 3 396.531 3.860 40 70 GHIBHN C[C@@H](NC(=O)c1ccccc1NC(=O)CC1CCN(C)CC1)c1ccccc1 ZINC000216894822 570309175 /nfs/dbraw/zinc/30/91/75/570309175.db2.gz MGZDXLXGGDBOMM-QGZVFWFLSA-N 0 3 379.504 3.848 40 70 GHIBHN Cc1ccc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217012744 570311176 /nfs/dbraw/zinc/31/11/76/570311176.db2.gz CXAWFBWYCMDCSS-GOSISDBHSA-N 0 3 382.504 3.552 40 70 GHIBHN Cc1ccc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000217032649 570312122 /nfs/dbraw/zinc/31/21/22/570312122.db2.gz SGGLUFBNSPAJOD-LJQANCHMSA-N 0 3 396.531 3.860 40 70 GHIBHN Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 ZINC000217033082 570312462 /nfs/dbraw/zinc/31/24/62/570312462.db2.gz UNZLQSZUZIMIKG-IBGZPJMESA-N 0 3 396.531 3.860 40 70 GHIBHN CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027737 570311781 /nfs/dbraw/zinc/31/17/81/570311781.db2.gz BARWJNGBHKFJHZ-QFIPXVFZSA-N 0 3 398.503 3.964 40 70 GHIBHN CCCOc1ccc(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217013130 570311202 /nfs/dbraw/zinc/31/12/02/570311202.db2.gz BLHLDMMGKLKSGN-UHFFFAOYSA-N 0 3 382.504 3.878 40 70 GHIBHN Cc1cccc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1C ZINC000217025364 570311394 /nfs/dbraw/zinc/31/13/94/570311394.db2.gz PMXDCDJPOUOXEJ-IBGZPJMESA-N 0 3 396.531 3.860 40 70 GHIBHN CC(C)c1ccc(OCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217012063 570311151 /nfs/dbraw/zinc/31/11/51/570311151.db2.gz CHDWCGMQGPRGLH-UHFFFAOYSA-N 0 3 396.531 3.978 40 70 GHIBHN COc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216947207 211747183 /nfs/dbraw/zinc/74/71/83/211747183.db2.gz XTNFAEPAALGDCT-MRXNPFEDSA-N 0 3 384.476 3.574 40 70 GHIBHN CN1CCC(Oc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000216948151 570310226 /nfs/dbraw/zinc/31/02/26/570310226.db2.gz QFCGQSSJDKWUTC-UHFFFAOYSA-N 0 3 394.924 3.755 40 70 GHIBHN CN1CCC(Oc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2)CC1 ZINC000216948006 570310266 /nfs/dbraw/zinc/31/02/66/570310266.db2.gz KJJSQCDUCMKBMA-UHFFFAOYSA-N 0 3 394.924 3.755 40 70 GHIBHN Cc1cccc(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216946047 570309984 /nfs/dbraw/zinc/30/99/84/570309984.db2.gz LKWVIBHIQKOXHX-SFHVURJKSA-N 0 3 382.504 3.552 40 70 GHIBHN CCc1ccc(CCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217031411 570311923 /nfs/dbraw/zinc/31/19/23/570311923.db2.gz DNCKXLTYJYXWMH-UHFFFAOYSA-N 0 3 380.532 3.971 40 70 GHIBHN CCc1ccccc1O[C@@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023735 570311632 /nfs/dbraw/zinc/31/16/32/570311632.db2.gz CMEUVLLFWDCGPB-SFHVURJKSA-N 0 3 396.531 3.806 40 70 GHIBHN Cc1cc(C)cc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217033607 570312456 /nfs/dbraw/zinc/31/24/56/570312456.db2.gz VJYYETZFIAUDBT-LJQANCHMSA-N 0 3 396.531 3.860 40 70 GHIBHN Cc1cc(C)c(C)c(OCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217012378 570311220 /nfs/dbraw/zinc/31/12/20/570311220.db2.gz JQSKDUZWKLDCOX-UHFFFAOYSA-N 0 3 396.531 3.780 40 70 GHIBHN COc1ccccc1O[C@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217032070 570311825 /nfs/dbraw/zinc/31/18/25/570311825.db2.gz NGYADSKMSCPHKZ-MRXNPFEDSA-N 0 3 384.476 3.574 40 70 GHIBHN COc1ccc(SCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217017448 570311452 /nfs/dbraw/zinc/31/14/52/570311452.db2.gz ADHWJOTUTJNTJK-UHFFFAOYSA-N 0 3 386.517 3.899 40 70 GHIBHN CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217033980 570312312 /nfs/dbraw/zinc/31/23/12/570312312.db2.gz QRUDEJFDKPMGQY-FQEVSTJZSA-N 0 3 398.503 3.964 40 70 GHIBHN Cc1ccc(SCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216927822 570309448 /nfs/dbraw/zinc/30/94/48/570309448.db2.gz JCZGANHTGGVBFP-UHFFFAOYSA-N 0 3 384.545 3.877 40 70 GHIBHN CCc1ccccc1O[C@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023772 570311519 /nfs/dbraw/zinc/31/15/19/570311519.db2.gz CMEUVLLFWDCGPB-GOSISDBHSA-N 0 3 396.531 3.806 40 70 GHIBHN CN1CCC(Oc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)CC1 ZINC000216948286 570310272 /nfs/dbraw/zinc/31/02/72/570310272.db2.gz PEIPRQCQAVILCN-UHFFFAOYSA-N 0 3 394.924 3.755 40 70 GHIBHN CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217033945 570312375 /nfs/dbraw/zinc/31/23/75/570312375.db2.gz QRUDEJFDKPMGQY-HXUWFJFHSA-N 0 3 398.503 3.964 40 70 GHIBHN Cc1cccc(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1C ZINC000217025406 570311648 /nfs/dbraw/zinc/31/16/48/570311648.db2.gz PMXDCDJPOUOXEJ-LJQANCHMSA-N 0 3 396.531 3.860 40 70 GHIBHN CN1CCC(Oc2ccc(CNC(=O)CCCOc3ccccc3)cc2)CC1 ZINC000216946566 570310258 /nfs/dbraw/zinc/31/02/58/570310258.db2.gz AZVCLAKEKWEYKM-UHFFFAOYSA-N 0 3 382.504 3.635 40 70 GHIBHN Cc1ccccc1O[C@@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023011 570311610 /nfs/dbraw/zinc/31/16/10/570311610.db2.gz HTHKYXVCUQZHBG-SFHVURJKSA-N 0 3 382.504 3.552 40 70 GHIBHN