smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746190 554324038 /nfs/dbraw/zinc/32/40/38/554324038.db2.gz MRRWVMUPDVTIIM-QHCPKHFHSA-N -1 2 478.335 6.140 40 0 JKABLM CCCCCCc1cc2c(cc1O)oc(CCCC(=O)[O-])c(-c1nc3ccccc3n1C)c2=O ZINC000011867621 555844885 /nfs/dbraw/zinc/84/48/85/555844885.db2.gz SEPNGHIIHRYCBG-UHFFFAOYSA-N -1 2 462.546 5.582 40 0 JKABLM CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147355 569675885 /nfs/dbraw/zinc/67/58/85/569675885.db2.gz IIBJFJMWXVGUMN-VWLOTQADSA-N -1 2 453.498 5.232 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147336 569676050 /nfs/dbraw/zinc/67/60/50/569676050.db2.gz QFLKGIWUAGWSLX-SANMLTNESA-N -1 2 465.553 6.131 40 0 JKABLM O=C([O-])/C(=C/c1cc(Br)c(O)c(Br)c1)Sc1nc2ccccc2o1 ZINC000408634807 569985385 /nfs/dbraw/zinc/98/53/85/569985385.db2.gz UYLUHDIVLIIDEW-QPEQYQDCSA-N -1 2 471.126 5.276 40 0 JKABLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934428 569864075 /nfs/dbraw/zinc/86/40/75/569864075.db2.gz NAQXZSNPIRYIMN-PERCSONFSA-N -1 2 468.659 7.586 40 0 JKABLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934428 569864076 /nfs/dbraw/zinc/86/40/76/569864076.db2.gz NAQXZSNPIRYIMN-PERCSONFSA-N -1 2 468.659 7.586 40 0 JKABLM [O-]c1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl ZINC000001599564 553980217 /nfs/dbraw/zinc/98/02/17/553980217.db2.gz XAIYFZFIAKWPHQ-UHFFFAOYSA-N -1 2 455.379 7.214 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746191 554324121 /nfs/dbraw/zinc/32/41/21/554324121.db2.gz MRRWVMUPDVTIIM-HSZRJFAPSA-N -1 2 478.335 6.140 40 0 JKABLM O=C([O-])C(=Cc1cc(Br)cc(Cl)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634616 569985282 /nfs/dbraw/zinc/98/52/82/569985282.db2.gz SMDMWZOIEPSQBO-MLPAPPSSSA-N -1 2 487.162 5.464 40 0 JKABLM O=C([O-])C(=Cc1cc(Cl)cc(Br)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634812 569985403 /nfs/dbraw/zinc/98/54/03/569985403.db2.gz VAUJKFNBCPEVRM-MLPAPPSSSA-N -1 2 487.162 5.464 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746351 554324333 /nfs/dbraw/zinc/32/43/33/554324333.db2.gz GNTYJCRIYAKPDC-SANMLTNESA-N -1 2 451.526 5.957 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746352 554324454 /nfs/dbraw/zinc/32/44/54/554324454.db2.gz GNTYJCRIYAKPDC-AREMUKBSSA-N -1 2 451.526 5.957 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147335 569676054 /nfs/dbraw/zinc/67/60/54/569676054.db2.gz QFLKGIWUAGWSLX-AREMUKBSSA-N -1 2 465.553 6.131 40 0 JKABLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934431 569864096 /nfs/dbraw/zinc/86/40/96/569864096.db2.gz NAQXZSNPIRYIMN-BAVCMNQCSA-N -1 2 468.659 7.586 40 0 JKABLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934431 569864097 /nfs/dbraw/zinc/86/40/97/569864097.db2.gz NAQXZSNPIRYIMN-BAVCMNQCSA-N -1 2 468.659 7.586 40 0 JKABLM O=C([O-])/C(=C/c1cc(Br)c(O)c(Br)c1)Sc1nc2ccccc2[nH]1 ZINC000408632629 569983944 /nfs/dbraw/zinc/98/39/44/569983944.db2.gz FYRAROKQGAXWSX-QPEQYQDCSA-N -1 2 470.142 5.011 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147330 569675907 /nfs/dbraw/zinc/67/59/07/569675907.db2.gz FHKDWBHFCRWWSY-QHCPKHFHSA-N -1 2 488.341 5.596 40 0 JKABLM CCCCOC(=S)[N-]c1ccc(S(=O)(=O)c2ccc(NC(=S)OCCCC)cc2)cc1 ZINC000004823121 554482306 /nfs/dbraw/zinc/48/23/06/554482306.db2.gz DBOYIONYYSFMAV-UHFFFAOYSA-N -1 2 480.677 5.546 40 0 JKABLM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147329 569676066 /nfs/dbraw/zinc/67/60/66/569676066.db2.gz FHKDWBHFCRWWSY-HSZRJFAPSA-N -1 2 488.341 5.596 40 0 JKABLM O=c1[nH]c2ccccc2c([O-])c1C(c1ccc(Cl)c(Cl)c1)c1c(=O)[nH]c2ccccc2c1O ZINC000021123087 195279688 /nfs/dbraw/zinc/27/96/88/195279688.db2.gz ISJSMHOGZWTFJR-UHFFFAOYSA-N -1 2 479.319 5.268 40 0 JKABLM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034996883 569673703 /nfs/dbraw/zinc/67/37/03/569673703.db2.gz NAQXZSNPIRYIMN-QCYZZNICSA-N -1 2 468.659 7.586 40 0 JKABLM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034996883 569673706 /nfs/dbraw/zinc/67/37/06/569673706.db2.gz NAQXZSNPIRYIMN-QCYZZNICSA-N -1 2 468.659 7.586 40 0 JKABLM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934430 569864082 /nfs/dbraw/zinc/86/40/82/569864082.db2.gz NAQXZSNPIRYIMN-NWKZBHTNSA-N -1 2 468.659 7.586 40 0 JKABLM CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118934430 569864083 /nfs/dbraw/zinc/86/40/83/569864083.db2.gz NAQXZSNPIRYIMN-NWKZBHTNSA-N -1 2 468.659 7.586 40 0 JKABLM CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147354 569675986 /nfs/dbraw/zinc/67/59/86/569675986.db2.gz IIBJFJMWXVGUMN-RUZDIDTESA-N -1 2 453.498 5.232 40 0 JKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)cc(Cl)c2O)C(=O)[O-])n1 ZINC000408632802 569984003 /nfs/dbraw/zinc/98/40/03/569984003.db2.gz SWUNMKCOMHWRAN-RZNTYIFUSA-N -1 2 472.737 5.364 40 0 JKABLM