smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024545 568470373 /nfs/dbraw/zinc/47/03/73/568470373.db2.gz OVGNXHQKJLDNFP-FQEVSTJZSA-N 0 3 410.558 4.169 40 70 HIIBHN O=C(NCc1nc(-c2ccccc2)no1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000218078257 568474945 /nfs/dbraw/zinc/47/49/45/568474945.db2.gz AGPKLBSZOVJYHA-UHFFFAOYSA-N 0 3 424.504 4.225 40 70 HIIBHN O=C(c1cc(-c2cccs2)n[n-]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000218049887 568474895 /nfs/dbraw/zinc/47/48/95/568474895.db2.gz WDHMIBFAAGQCCY-AXRVMRSRSA-N 0 3 408.571 4.173 40 70 HIIBHN O=C(c1cc(-c2cccs2)n[n-]1)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@H]21 ZINC000218049887 568474897 /nfs/dbraw/zinc/47/48/97/568474897.db2.gz WDHMIBFAAGQCCY-AXRVMRSRSA-N 0 3 408.571 4.173 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)CSCc3ccc(Cl)cc3)cc2)CC1 ZINC000216929037 568469267 /nfs/dbraw/zinc/46/92/67/568469267.db2.gz FAQNWRCQMMBANP-UHFFFAOYSA-N 0 3 418.990 4.363 40 70 HIIBHN CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217028597 568470348 /nfs/dbraw/zinc/47/03/48/568470348.db2.gz KTQCOSPYQGKJRJ-HSZRJFAPSA-N 0 3 410.558 4.250 40 70 HIIBHN Cc1cc(C)cc(CSCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216928685 568469230 /nfs/dbraw/zinc/46/92/30/568469230.db2.gz ZDDUZJIWLHOXFW-UHFFFAOYSA-N 0 3 412.599 4.326 40 70 HIIBHN CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217028229 568470261 /nfs/dbraw/zinc/47/02/61/568470261.db2.gz LOROWPWXULRCJE-QHCPKHFHSA-N 0 3 410.558 4.250 40 70 HIIBHN Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217024585 568470341 /nfs/dbraw/zinc/47/03/41/568470341.db2.gz OVGNXHQKJLDNFP-HXUWFJFHSA-N 0 3 410.558 4.169 40 70 HIIBHN CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217028631 568470389 /nfs/dbraw/zinc/47/03/89/568470389.db2.gz KTQCOSPYQGKJRJ-QHCPKHFHSA-N 0 3 410.558 4.250 40 70 HIIBHN O=C(c1cc(-c2cccs2)n[n-]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000218049961 568474848 /nfs/dbraw/zinc/47/48/48/568474848.db2.gz WDHMIBFAAGQCCY-KAULMNLWSA-N 0 3 408.571 4.173 40 70 HIIBHN O=C(c1cc(-c2cccs2)n[n-]1)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000218049961 568474850 /nfs/dbraw/zinc/47/48/50/568474850.db2.gz WDHMIBFAAGQCCY-KAULMNLWSA-N 0 3 408.571 4.173 40 70 HIIBHN CC[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026002 568470398 /nfs/dbraw/zinc/47/03/98/568470398.db2.gz MJDSVAXHKRWUIQ-OAQYLSRUSA-N 0 3 416.949 4.287 40 70 HIIBHN CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217035353 568470517 /nfs/dbraw/zinc/47/05/17/568470517.db2.gz HRYOYKIJWIJDAJ-QFIPXVFZSA-N 0 3 416.949 4.287 40 70 HIIBHN O=C(NCc1nc(-c2ccccc2Cl)no1)c1ccc(CN2CCCCC2)cc1 ZINC000218613010 568482491 /nfs/dbraw/zinc/48/24/91/568482491.db2.gz NKMZWRHZLJBIIM-UHFFFAOYSA-N 0 3 410.905 4.306 40 70 HIIBHN CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(CN2CCCCC2)cc1 ZINC000218613848 568482498 /nfs/dbraw/zinc/48/24/98/568482498.db2.gz BUEIWRNEJLAFAD-UHFFFAOYSA-N 0 3 410.543 4.446 40 70 HIIBHN Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)n2)cc1 ZINC000218613333 568482542 /nfs/dbraw/zinc/48/25/42/568482542.db2.gz GVELIAXIWILXLR-UHFFFAOYSA-N 0 3 404.514 4.303 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)CSc3ccc(Cl)cc3)cc2)CC1 ZINC000216927959 568469299 /nfs/dbraw/zinc/46/92/99/568469299.db2.gz BGEAARORWYUCEL-UHFFFAOYSA-N 0 3 404.963 4.222 40 70 HIIBHN CN1CCC(Oc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000216925234 568469234 /nfs/dbraw/zinc/46/92/34/568469234.db2.gz SYNOHRMUULBGPW-UHFFFAOYSA-N 0 3 409.313 4.484 40 70 HIIBHN O=C(c1cnc2ccc(F)cc2c1[O-])N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000218044593 568474923 /nfs/dbraw/zinc/47/49/23/568474923.db2.gz GGGUEYCQLIHTKW-TXKCWOHGSA-N 0 3 421.516 4.115 40 70 HIIBHN O=C(c1cnc2ccc(F)cc2c1[O-])N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@H]21 ZINC000218044593 568474924 /nfs/dbraw/zinc/47/49/24/568474924.db2.gz GGGUEYCQLIHTKW-TXKCWOHGSA-N 0 3 421.516 4.115 40 70 HIIBHN CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(CN2CCCC2)cc1 ZINC000218611729 568482521 /nfs/dbraw/zinc/48/25/21/568482521.db2.gz XUTNBCURDFAOGA-UHFFFAOYSA-N 0 3 410.905 4.258 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)CCCOc3ccc(Cl)cc3)cc2)CC1 ZINC000216946740 568469702 /nfs/dbraw/zinc/46/97/02/568469702.db2.gz YJPKCFXUORPRLB-UHFFFAOYSA-N 0 3 416.949 4.288 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000216925271 568469340 /nfs/dbraw/zinc/46/93/40/568469340.db2.gz ILCMDSKYIHLKBZ-UHFFFAOYSA-N 0 3 423.340 4.162 40 70 HIIBHN CC(C)c1ccccc1O[C@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217024183 568470334 /nfs/dbraw/zinc/47/03/34/568470334.db2.gz CNIIYYUQLKWILK-LJQANCHMSA-N 0 3 410.558 4.367 40 70 HIIBHN O=C(c1cnc2ccc(F)cc2c1[O-])N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000218044668 568474837 /nfs/dbraw/zinc/47/48/37/568474837.db2.gz GGGUEYCQLIHTKW-VQDLLJBESA-N 0 3 421.516 4.115 40 70 HIIBHN O=C(c1cnc2ccc(F)cc2c1[O-])N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000218044668 568474840 /nfs/dbraw/zinc/47/48/40/568474840.db2.gz GGGUEYCQLIHTKW-VQDLLJBESA-N 0 3 421.516 4.115 40 70 HIIBHN Cc1cc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc(C)c1Cl ZINC000217010920 568470116 /nfs/dbraw/zinc/47/01/16/568470116.db2.gz QQWGVLKWFPASLW-UHFFFAOYSA-N 0 3 402.922 4.447 40 70 HIIBHN CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027212 568470328 /nfs/dbraw/zinc/47/03/28/568470328.db2.gz JVHYIVQTDNFJRS-XMMPIXPASA-N 0 3 410.558 4.250 40 70 HIIBHN Cc1cccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)n2)c1 ZINC000218613219 568482511 /nfs/dbraw/zinc/48/25/11/568482511.db2.gz MQXRNNJRZILIEF-UHFFFAOYSA-N 0 3 404.514 4.303 40 70 HIIBHN Cc1cc(OCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc(C)c1Cl ZINC000217010979 568470202 /nfs/dbraw/zinc/47/02/02/568470202.db2.gz AUGDLPYSIDAAFT-UHFFFAOYSA-N 0 3 416.949 4.125 40 70 HIIBHN CC(C)c1ccccc1O[C@@H](C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217024139 568470394 /nfs/dbraw/zinc/47/03/94/568470394.db2.gz CNIIYYUQLKWILK-IBGZPJMESA-N 0 3 410.558 4.367 40 70 HIIBHN Cc1ccccc1NC(=O)C1(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)CCC(C)CC1 ZINC000217424522 568472103 /nfs/dbraw/zinc/47/21/03/568472103.db2.gz XYVZPNJLEQNOIM-IRDJYZNJSA-N 0 3 419.569 4.163 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)CSCc3cccc(Cl)c3)cc2)CC1 ZINC000216928947 568469272 /nfs/dbraw/zinc/46/92/72/568469272.db2.gz NUVPFJKXZVOYFZ-UHFFFAOYSA-N 0 3 418.990 4.363 40 70 HIIBHN CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027249 568470337 /nfs/dbraw/zinc/47/03/37/568470337.db2.gz JVHYIVQTDNFJRS-DEOSSOPVSA-N 0 3 410.558 4.250 40 70 HIIBHN CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026414 568470361 /nfs/dbraw/zinc/47/03/61/568470361.db2.gz WNMZXMQMEXGFMK-JOCHJYFZSA-N 0 3 416.949 4.287 40 70 HIIBHN COc1ccc(CSCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000218119031 568475279 /nfs/dbraw/zinc/47/52/79/568475279.db2.gz HMNIHPWFQMZWDU-UHFFFAOYSA-N 0 3 400.544 4.040 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)CSCc3ccccc3Cl)cc2)CC1 ZINC000216928852 568469284 /nfs/dbraw/zinc/46/92/84/568469284.db2.gz XDSLKYGWPUXANZ-UHFFFAOYSA-N 0 3 418.990 4.363 40 70 HIIBHN CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026446 568470277 /nfs/dbraw/zinc/47/02/77/568470277.db2.gz WNMZXMQMEXGFMK-QFIPXVFZSA-N 0 3 416.949 4.287 40 70 HIIBHN CC[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026042 568470387 /nfs/dbraw/zinc/47/03/87/568470387.db2.gz MJDSVAXHKRWUIQ-NRFANRHFSA-N 0 3 416.949 4.287 40 70 HIIBHN CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217035316 568470500 /nfs/dbraw/zinc/47/05/00/568470500.db2.gz HRYOYKIJWIJDAJ-JOCHJYFZSA-N 0 3 416.949 4.287 40 70 HIIBHN COc1cccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)n2)c1 ZINC000218613428 568482488 /nfs/dbraw/zinc/48/24/88/568482488.db2.gz ZNEZXQWFWDLWCV-UHFFFAOYSA-N 0 3 420.513 4.003 40 70 HIIBHN CN1CCC(Oc2ccc(CNC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000217011229 568470210 /nfs/dbraw/zinc/47/02/10/568470210.db2.gz FHRYMSBAJOTOSM-UHFFFAOYSA-N 0 3 410.558 4.152 40 70 HIIBHN CC[C@@H](Oc1cccc(C)c1C)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217028188 568470376 /nfs/dbraw/zinc/47/03/76/568470376.db2.gz LOROWPWXULRCJE-HSZRJFAPSA-N 0 3 410.558 4.250 40 70 HIIBHN COc1ccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)n2)cc1 ZINC000218613532 568482486 /nfs/dbraw/zinc/48/24/86/568482486.db2.gz BDSBGIVKIOGWKX-UHFFFAOYSA-N 0 3 420.513 4.003 40 70 HIIBHN O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(CN2CCCCC2)cc1 ZINC000218613118 568482506 /nfs/dbraw/zinc/48/25/06/568482506.db2.gz QMYWLLAAWSHUBD-UHFFFAOYSA-N 0 3 410.905 4.306 40 70 HIIBHN