smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Cl)cc(Cl)c(Cc2c(Cl)cc(Cl)c([O-])c2Cl)c1Cl ZINC000001599445 557275498 /nfs/dbraw/zinc/27/54/98/557275498.db2.gz ORLFPYAPIUHUAQ-UHFFFAOYSA-N -2 0 406.907 6.609 40 0 HKABRL O=C([O-])c1ccccc1SC(Sc1ccccc1C(=O)[O-])c1cccs1 ZINC000001599628 557275483 /nfs/dbraw/zinc/27/54/83/557275483.db2.gz IGFSJYAEPAKGSG-UHFFFAOYSA-N -2 0 402.518 5.728 40 0 HKABRL [O-]c1c(Cl)cc(C2(c3cc(Cl)c([O-])c(Cl)c3)CCCCC2)cc1Cl ZINC000001706977 557281981 /nfs/dbraw/zinc/28/19/81/557281981.db2.gz ANLICCDGDIUHJE-UHFFFAOYSA-N -2 0 406.136 6.962 40 0 HKABRL CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3C=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029295 557627782 /nfs/dbraw/zinc/62/77/82/557627782.db2.gz YGECWQPTUZSNGW-OPTOXENHSA-N -2 0 418.618 6.403 40 0 HKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3C=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029297 557627746 /nfs/dbraw/zinc/62/77/46/557627746.db2.gz YGECWQPTUZSNGW-YGINMWHCSA-N -2 0 418.618 6.403 40 0 HKABRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029299 557627845 /nfs/dbraw/zinc/62/78/45/557627845.db2.gz YGECWQPTUZSNGW-XDIXMGGESA-N -2 0 418.618 6.403 40 0 HKABRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3C=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029300 557627839 /nfs/dbraw/zinc/62/78/39/557627839.db2.gz YGECWQPTUZSNGW-ZHZDFGEHSA-N -2 0 418.618 6.403 40 0 HKABRL CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3C[C@H](C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029307 557627807 /nfs/dbraw/zinc/62/78/07/557627807.db2.gz ZXBHRPYRWXWPFH-APXYNEQQSA-N -2 0 420.634 6.483 40 0 HKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3C[C@H](C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029308 557627836 /nfs/dbraw/zinc/62/78/36/557627836.db2.gz ZXBHRPYRWXWPFH-OKORVEHKSA-N -2 0 420.634 6.483 40 0 HKABRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C[C@H](C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029310 557627757 /nfs/dbraw/zinc/62/77/57/557627757.db2.gz ZXBHRPYRWXWPFH-MBXRDHROSA-N -2 0 420.634 6.483 40 0 HKABRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3C[C@H](C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005029311 557627823 /nfs/dbraw/zinc/62/78/23/557627823.db2.gz ZXBHRPYRWXWPFH-RESQYVFMSA-N -2 0 420.634 6.483 40 0 HKABRL O=C([O-])CSC(=S)CCCCCCCCCCC(=S)SCC(=O)[O-] ZINC000005501066 569255773 /nfs/dbraw/zinc/25/57/73/569255773.db2.gz CAEOGETYMNHSHD-UHFFFAOYSA-N -2 0 410.648 5.178 40 0 HKABRL O=C([O-])c1ccccc1SCc1ccc(CSc2ccccc2C(=O)[O-])cc1 ZINC000006222350 557694898 /nfs/dbraw/zinc/69/48/98/557694898.db2.gz YIDSOOUBHDTRDT-UHFFFAOYSA-N -2 0 410.516 5.668 40 0 HKABRL N#C/C(=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1)c1cccc2ccccc21 ZINC000006496606 569333094 /nfs/dbraw/zinc/33/30/94/569333094.db2.gz ZPCAZMRRUTXJSA-UYRXBGFRSA-N -2 0 409.397 5.560 40 0 HKABRL O=C([O-])c1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1C(=O)[O-] ZINC000022114954 558463757 /nfs/dbraw/zinc/46/37/57/558463757.db2.gz CDNZYCMHOWHMDW-HRBBJJPOSA-N -2 0 412.445 5.104 40 0 HKABRL O=C([O-])c1ccc(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)cc1C(=O)[O-] ZINC000022114957 558463772 /nfs/dbraw/zinc/46/37/72/558463772.db2.gz CDNZYCMHOWHMDW-RGPPVUSESA-N -2 0 412.445 5.104 40 0 HKABRL O=C(C=C([O-])c1ccccc1)CCCCCCCCC(=O)C=C([O-])c1ccccc1 ZINC000100478325 559135585 /nfs/dbraw/zinc/13/55/85/559135585.db2.gz HOPIMTAIQRBNBN-UHFFFAOYSA-N -2 0 406.522 5.791 40 0 HKABRL O=C([O-])/C(=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)Sc1nc2ccccc2o1 ZINC000211500158 569355929 /nfs/dbraw/zinc/35/59/29/569355929.db2.gz YZMDWMCIXLZIPY-WQRHYEAKSA-N -2 0 407.403 5.004 40 0 HKABRL O=C([O-])/C(=C/c1ccc(-c2ccccc2C(=O)[O-])o1)Sc1nc2ccccc2o1 ZINC000211500500 569355922 /nfs/dbraw/zinc/35/59/22/569355922.db2.gz RGWLVNJEZPZTAY-WQRHYEAKSA-N -2 0 407.403 5.004 40 0 HKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1)Sc1nc2ccccc2o1 ZINC000211505938 569355912 /nfs/dbraw/zinc/35/59/12/569355912.db2.gz JZIQPVAVMNZMKW-WQRHYEAKSA-N -2 0 407.403 5.004 40 0 HKABRL CC[Si](CC)(CC)N(c1cc(C(=O)[O-])cc(C(=O)[O-])c1)[Si](CC)(CC)CC ZINC000219789553 568498432 /nfs/dbraw/zinc/49/84/32/568498432.db2.gz AAJQILAGEFROGN-UHFFFAOYSA-N -2 0 409.675 5.900 40 0 HKABRL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1 ZINC000408631683 558542659 /nfs/dbraw/zinc/54/26/59/558542659.db2.gz AJKHUKJYRNPAIS-ODLFYWEKSA-N -2 0 420.446 5.047 40 0 HKABRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1 ZINC000408632948 558547434 /nfs/dbraw/zinc/54/74/34/558547434.db2.gz HYIVACWMKHHVBL-ODLFYWEKSA-N -2 0 420.446 5.047 40 0 HKABRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000408632954 558547408 /nfs/dbraw/zinc/54/74/08/558547408.db2.gz HZVOYVPAEGBAQH-ODLFYWEKSA-N -2 0 421.430 5.312 40 0 HKABRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])o1 ZINC000408633217 557585905 /nfs/dbraw/zinc/58/59/05/557585905.db2.gz JALWLFFIUDMUGI-ODLFYWEKSA-N -2 0 420.446 5.047 40 0 HKABRL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000408633234 558547518 /nfs/dbraw/zinc/54/75/18/558547518.db2.gz JEWUGGOVBJYWTO-ODLFYWEKSA-N -2 0 421.430 5.312 40 0 HKABRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000408635216 558545416 /nfs/dbraw/zinc/54/54/16/558545416.db2.gz YHYLGXWWMIKPEP-ODLFYWEKSA-N -2 0 421.430 5.312 40 0 HKABRL