smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1oc2cc([O-])ccc2cc1-c1nnc([N-]c2ccc(Cl)cc2Cl)s1 ZINC000000856304 568713116 /nfs/dbraw/zinc/71/31/16/568713116.db2.gz BAIBPOJXVQJGRC-UHFFFAOYSA-N -2 3 406.250 5.068 50 0 biogenic HKAAHL [O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000001530968 557271311 /nfs/dbraw/zinc/27/13/11/557271311.db2.gz ACGUYXCXAPNIKK-UHFFFAOYSA-N -2 3 406.907 6.609 50 0 aggregator,fda HKAAHL CC(C)(C)c1cc(C(C)(C)C)c([O-])c2oc(-c3cc(Br)ccc3[O-])nc21 ZINC000002267434 569325772 /nfs/dbraw/zinc/32/57/72/569325772.db2.gz YIXJQHMTRQVCNC-UHFFFAOYSA-N -2 3 418.331 6.264 50 0 HKAAHL CCCCCCc1cc2cc(-c3nnc(-c4ccccc4[O-])o3)c(=O)oc2cc1[O-] ZINC000002275739 569327857 /nfs/dbraw/zinc/32/78/57/569327857.db2.gz FHBSECGYODKAAK-UHFFFAOYSA-N -2 3 406.438 5.044 50 0 HKAAHL [O-]c1cc(O)c([C@]23CCC[C@H]2C2(CCCC2)c2cc(Cl)c([O-])cc2O3)cc1Cl ZINC000003627463 568864842 /nfs/dbraw/zinc/86/48/42/568864842.db2.gz CBWKENFMNUUSAG-RBBKRZOGSA-N -2 3 421.320 6.010 50 0 HKAAHL [O-]c1cc(O)c([C@@]23CCC[C@H]2C2(CCCC2)c2cc(Cl)c([O-])cc2O3)cc1Cl ZINC000003627465 568864719 /nfs/dbraw/zinc/86/47/19/568864719.db2.gz CBWKENFMNUUSAG-UNMCSNQZSA-N -2 3 421.320 6.010 50 0 HKAAHL [O-]c1cc(O)c([C@]23CCC[C@@H]2C2(CCCC2)c2cc(Cl)c([O-])cc2O3)cc1Cl ZINC000003627466 568864730 /nfs/dbraw/zinc/86/47/30/568864730.db2.gz CBWKENFMNUUSAG-IFMALSPDSA-N -2 3 421.320 6.010 50 0 HKAAHL [O-]c1cc(O)c([C@@]23CCC[C@@H]2C2(CCCC2)c2cc(Cl)c([O-])cc2O3)cc1Cl ZINC000003627468 568864775 /nfs/dbraw/zinc/86/47/75/568864775.db2.gz CBWKENFMNUUSAG-IRLDBZIGSA-N -2 3 421.320 6.010 50 0 HKAAHL [O-]c1c(Cl)cc(Cl)c(Cl)c1Sc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000004181889 568928078 /nfs/dbraw/zinc/92/80/78/568928078.db2.gz FLBPYLKSSDOEOO-UHFFFAOYSA-N -2 3 424.947 7.169 50 0 HKAAHL CC(C)(C)c1cc(C(C)(C)C)c([O-])c2oc(-c3cc(Cl)cc(Cl)c3[O-])nc21 ZINC000004535335 557564267 /nfs/dbraw/zinc/56/42/67/557564267.db2.gz XUEJGXYKPLKYAJ-UHFFFAOYSA-N -2 3 408.325 6.808 50 0 HKAAHL CCCCC(=O)[N-]C([N-]c1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000005645551 560636242 /nfs/dbraw/zinc/63/62/42/560636242.db2.gz AFGACEOVXWHCIB-UHFFFAOYSA-N -2 3 411.173 5.533 50 0 HKAAHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1[O-] ZINC000005854389 291286010 /nfs/dbraw/zinc/28/60/10/291286010.db2.gz UCHYSPNEUSDFQR-UHFFFAOYSA-N -2 3 406.478 5.594 50 0 biogenic,in-vitro HKAAHL CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C(C)C)c1 ZINC000006352204 558595550 /nfs/dbraw/zinc/59/55/50/558595550.db2.gz YWDQAACORVYMSF-UHFFFAOYSA-N -2 3 403.544 5.556 50 0 HKAAHL CC(C)(C)c1cc2cc(-c3nc4cc(C(=O)[O-])ccc4[n-]3)c(=O)oc2c(C(C)(C)C)c1 ZINC000006917830 569181297 /nfs/dbraw/zinc/18/12/97/569181297.db2.gz XGLBVLDNUWALFQ-UHFFFAOYSA-N -2 3 418.493 5.630 50 0 HKAAHL [O-]c1cccc2ccc(/C=C/c3cc(Br)c([O-])c(Br)c3)nc12 ZINC000008452593 557790963 /nfs/dbraw/zinc/79/09/63/557790963.db2.gz WYQQMKWEHOPOEY-GQCTYLIASA-N -2 3 421.088 5.341 50 0 HKAAHL [O-]c1cccc2ccc(/C=C/c3cc(Br)cc(Br)c3[O-])nc12 ZINC000008452645 557791061 /nfs/dbraw/zinc/79/10/61/557791061.db2.gz RPWDPJBSGSHYCB-FNORWQNLSA-N -2 3 421.088 5.341 50 0 HKAAHL CCc1ccc([C@@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000008595555 571087492 /nfs/dbraw/zinc/08/74/92/571087492.db2.gz MKTGXEHXRMZICT-XMMPIXPASA-N -2 3 423.472 5.087 50 0 HKAAHL CCc1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000008595555 571087493 /nfs/dbraw/zinc/08/74/93/571087493.db2.gz MKTGXEHXRMZICT-XMMPIXPASA-N -2 3 423.472 5.087 50 0 HKAAHL CCc1ccc([C@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000008595556 571087446 /nfs/dbraw/zinc/08/74/46/571087446.db2.gz MKTGXEHXRMZICT-DEOSSOPVSA-N -2 3 423.472 5.087 50 0 HKAAHL CCc1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000008595556 571087448 /nfs/dbraw/zinc/08/74/48/571087448.db2.gz MKTGXEHXRMZICT-DEOSSOPVSA-N -2 3 423.472 5.087 50 0 HKAAHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000013373368 291281061 /nfs/dbraw/zinc/28/10/61/291281061.db2.gz IJEHYEVNWOYGMS-WGUBEYSISA-N -2 3 406.950 5.783 50 0 biogenic,in-vitro HKAAHL CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4cc(Cl)c([O-])c(Cl)c4)[n-]c(=O)c23)C1 ZINC000013898680 558600970 /nfs/dbraw/zinc/60/09/70/558600970.db2.gz YVOSRVGANKWOOE-SNVBAGLBSA-N -2 3 423.365 5.815 50 0 HKAAHL CC(C)(C)[C@H]1CCc2c(sc3nc(-c4cc(Cl)c([O-])c(Cl)c4)[n-]c(=O)c23)C1 ZINC000013898682 558600991 /nfs/dbraw/zinc/60/09/91/558600991.db2.gz YVOSRVGANKWOOE-JTQLQIEISA-N -2 3 423.365 5.815 50 0 HKAAHL CCCCCCc1cc2cc(-c3nnc(-c4cccc(OC)c4)[n-]3)c(=O)oc2cc1[O-] ZINC000069967613 571251682 /nfs/dbraw/zinc/25/16/82/571251682.db2.gz CWODQDMYPGUEKT-UHFFFAOYSA-N -2 3 419.481 5.082 50 0 HKAAHL CCCCCCc1cc2cc(-c3nc(-c4cccc(OC)c4)n[n-]3)c(=O)oc2cc1[O-] ZINC000069967613 571251683 /nfs/dbraw/zinc/25/16/83/571251683.db2.gz CWODQDMYPGUEKT-UHFFFAOYSA-N -2 3 419.481 5.082 50 0 HKAAHL CCCCCCc1cc2cc(-c3n[n-]c(-c4cccc(OC)c4)n3)c(=O)oc2cc1[O-] ZINC000069967613 571251684 /nfs/dbraw/zinc/25/16/84/571251684.db2.gz CWODQDMYPGUEKT-UHFFFAOYSA-N -2 3 419.481 5.082 50 0 HKAAHL O=C([N-]N=c1nc(-c2ccc(Cl)cc2)c2ccccc2[n-]1)c1cccc(Cl)c1 ZINC000170614163 558864866 /nfs/dbraw/zinc/86/48/66/558864866.db2.gz JIQIWGVLUMOQBO-UHFFFAOYSA-N -2 3 409.276 5.361 50 0 HKAAHL O=C([N-]N=c1nc(-c2ccccc2)c2ccc(Cl)cc2[n-]1)c1ccc(Cl)cc1 ZINC000253433512 569121539 /nfs/dbraw/zinc/12/15/39/569121539.db2.gz XSKYFVLGPNVSBV-UHFFFAOYSA-N -2 3 409.276 5.361 50 0 HKAAHL O=C([O-])Cc1c(-c2ccccc2)oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000524731081 559178429 /nfs/dbraw/zinc/17/84/29/559178429.db2.gz JRLUNTAJVFGHAJ-UHFFFAOYSA-N -2 3 412.397 5.206 50 0 biogenic HKAAHL