smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C(=C\c1cc2ccccc2s1)/C(=C/c1cc2ccccc2s1)C(=O)[O-] ZINC000000984480 557131492 /nfs/dbraw/zinc/13/14/92/557131492.db2.gz QSSLOKZEBDTKJK-WHYMJUELSA-N -2 0 406.484 5.752 50 0 HKAARL CC(CCC(=O)[O-])(c1cc(Cl)c([O-])c(Cl)c1)c1cc(Cl)c([O-])c(Cl)c1 ZINC000001640026 569287861 /nfs/dbraw/zinc/28/78/61/569287861.db2.gz RXARJPRVMJJOJO-UHFFFAOYSA-N -3 0 424.107 5.882 50 0 HKAARL [O-]c1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)ccc2[O-])c1O ZINC000001679491 557280128 /nfs/dbraw/zinc/28/01/28/557280128.db2.gz FXHQZEJEBWTOJA-UHFFFAOYSA-N -2 0 409.696 5.945 50 0 in-vitro HKAARL O=C(Nc1cc(Cl)cc(Cl)c1[O-])c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000002038733 557300054 /nfs/dbraw/zinc/30/00/54/557300054.db2.gz JYWIYHUXVMAGLG-UHFFFAOYSA-N -2 0 401.460 5.617 50 0 in-man HKAARL O=C([O-])c1cc(Cl)cc(Cl)c1Sc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000002144100 557318667 /nfs/dbraw/zinc/31/86/67/557318667.db2.gz JVBUGLZXNCXHBJ-UHFFFAOYSA-N -2 0 412.077 5.848 50 0 HKAARL CC[C@@H](C)c1cc(Cc2cc([C@@H](C)CC)cc(C(=O)[O-])c2O)c(O)c(C(=O)[O-])c1 ZINC000002172821 569293359 /nfs/dbraw/zinc/29/33/59/569293359.db2.gz MXQJULJOXSNUPQ-BETUJISGSA-N -2 0 400.471 5.112 50 0 HKAARL CC[C@H](C)c1cc(Cc2cc([C@@H](C)CC)cc(C(=O)[O-])c2O)c(O)c(C(=O)[O-])c1 ZINC000002172823 569293363 /nfs/dbraw/zinc/29/33/63/569293363.db2.gz MXQJULJOXSNUPQ-STQMWFEESA-N -2 0 400.471 5.112 50 0 HKAARL CC[C@@H](C)c1cc(Cc2cc([C@H](C)CC)cc(C(=O)[O-])c2O)c(O)c(C(=O)[O-])c1 ZINC000002172825 569293352 /nfs/dbraw/zinc/29/33/52/569293352.db2.gz MXQJULJOXSNUPQ-CHWSQXEVSA-N -2 0 400.471 5.112 50 0 HKAARL CC(C)(C)c1cc(C(=O)[O-])c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C(=O)[O-])c1O2 ZINC000002504720 557353514 /nfs/dbraw/zinc/35/35/14/557353514.db2.gz VJSNHUACDSJJCU-UHFFFAOYSA-N -2 0 410.510 6.110 50 0 HKAARL O=C([O-])c1cc(-c2ccc(-c3cc(C(=O)[O-])c4ccccc4n3)cc2)nc2ccccc21 ZINC000003844853 557500030 /nfs/dbraw/zinc/50/00/30/557500030.db2.gz YZUZUSJYPFGORM-UHFFFAOYSA-N -2 0 420.424 5.513 50 0 HKAARL CCCCCCOc1cc(/C=C/C(=O)[O-])c(OCCCCCC)cc1/C=C/C(=O)[O-] ZINC000004664681 557578356 /nfs/dbraw/zinc/57/83/56/557578356.db2.gz FSYLXOVPEQUWFN-PHEQNACWSA-N -2 0 418.530 5.800 50 0 HKAARL O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1ccccc1 ZINC000005049395 557630180 /nfs/dbraw/zinc/63/01/80/557630180.db2.gz KTIFDJICFDDONZ-UHFFFAOYSA-N -2 0 410.429 5.226 50 0 HKAARL O=C([O-])c1ccccc1-c1ccccc1C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000005059802 557632385 /nfs/dbraw/zinc/63/23/85/557632385.db2.gz ZLNFWMOTYBDNLO-UHFFFAOYSA-N -2 0 402.233 5.317 50 0 HKAARL O=C([O-])C(=C/c1cc2ccccc2s1)/C(=C/c1cc2ccccc2s1)C(=O)[O-] ZINC000005648597 560636378 /nfs/dbraw/zinc/63/63/78/560636378.db2.gz QSSLOKZEBDTKJK-MJZABRMRSA-N -2 0 406.484 5.752 50 0 HKAARL O=C([O-])c1ccc(OCCCCCCCCCCOc2ccc(C(=O)[O-])cc2)cc1 ZINC000006019940 557684277 /nfs/dbraw/zinc/68/42/77/557684277.db2.gz XRDKWFXOXXUQJS-UHFFFAOYSA-N -2 0 414.498 5.662 50 0 HKAARL [O-]c1ccccc1-c1nc(/C=C/c2cccs2)nc([N-]c2nc3ccccc3o2)n1 ZINC000009698870 571280556 /nfs/dbraw/zinc/28/05/56/571280556.db2.gz FWURUEQSVYIJGE-VAWYXSNFSA-N -2 0 413.462 5.361 50 0 HKAARL CCCc1cc2c(cc1[O-])oc(CCCC(=O)[O-])c(-c1nc3ccccc3s1)c2=O ZINC000011867633 569399065 /nfs/dbraw/zinc/39/90/65/569399065.db2.gz HZSKDUYSPWWEQO-UHFFFAOYSA-N -2 0 423.490 5.135 50 0 HKAARL O=C([O-])c1[nH]c2ccccc2c1C(c1ccsc1)c1c2ccccc2[nH]c1C(=O)[O-] ZINC000015016932 558702721 /nfs/dbraw/zinc/70/27/21/558702721.db2.gz BGNMMWIEMWOXRL-UHFFFAOYSA-N -2 0 416.458 5.287 50 0 HKAARL O=C([O-])c1[nH]c2ccccc2c1C(c1cccs1)c1c2ccccc2[nH]c1C(=O)[O-] ZINC000015017000 558702692 /nfs/dbraw/zinc/70/26/92/558702692.db2.gz POKTZBYJJQYRMA-UHFFFAOYSA-N -2 0 416.458 5.287 50 0 HKAARL O=C([O-])C(=C/c1cc2ccccc2s1)/C(=C\c1cc2ccccc2s1)C(=O)[O-] ZINC000020032350 568586464 /nfs/dbraw/zinc/58/64/64/568586464.db2.gz QSSLOKZEBDTKJK-JYFOCSDGSA-N -2 0 406.484 5.752 50 0 HKAARL [O-]c1ccccc1-c1nc(/C=C/c2ccccc2)nc([N-]c2nc3ccccc3o2)n1 ZINC000025185597 560891413 /nfs/dbraw/zinc/89/14/13/560891413.db2.gz PYTDFZIKVLAANJ-CCEZHUSRSA-N -2 0 407.433 5.299 50 0 HKAARL O=C([O-])C1(CCCCOc2ccc(OCCCCC3(C(=O)[O-])CCC3)cc2)CCC1 ZINC000025974786 558653024 /nfs/dbraw/zinc/65/30/24/558653024.db2.gz RSWCSEPYNHFPCS-UHFFFAOYSA-N -2 0 418.530 5.295 50 0 HKAARL CC(C)(CCCCCOc1ccccc1OCCCCCC(C)(C)C(=O)[O-])C(=O)[O-] ZINC000039381781 558820725 /nfs/dbraw/zinc/82/07/25/558820725.db2.gz QEKDUXGCJGGHPO-UHFFFAOYSA-N -2 0 422.562 5.787 50 0 HKAARL CC(C)(CCCOc1cccc2c(OCCCC(C)(C)C(=O)[O-])cccc12)C(=O)[O-] ZINC000071767525 558910872 /nfs/dbraw/zinc/91/08/72/558910872.db2.gz YXOYPZAPBKTBEY-UHFFFAOYSA-N -2 0 416.514 5.379 50 0 HKAARL CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)([O-])[O-] ZINC000096024603 568685935 /nfs/dbraw/zinc/68/59/35/568685935.db2.gz LXYBOYDBLJXOBR-HZJYTTRNSA-N -2 0 403.500 5.025 50 0 in-vitro HKAARL CCCCCCOc1cc(/C=C\C(=O)[O-])c(OCCCCCC)cc1/C=C\C(=O)[O-] ZINC000097466799 557809060 /nfs/dbraw/zinc/80/90/60/557809060.db2.gz FSYLXOVPEQUWFN-XSYHWHKQSA-N -2 0 418.530 5.800 50 0 HKAARL CCCCCCOc1cc(/C=C\C(=O)[O-])c(OCCCCCC)cc1/C=C/C(=O)[O-] ZINC000097466800 557809161 /nfs/dbraw/zinc/80/91/61/557809161.db2.gz FSYLXOVPEQUWFN-HEEUSZRZSA-N -2 0 418.530 5.800 50 0 HKAARL O=C([O-])c1ccc(/C(=C(\c2ccccc2)c2ccc(C(=O)[O-])cc2)c2ccccc2)cc1 ZINC000113069086 559179549 /nfs/dbraw/zinc/17/95/49/559179549.db2.gz MTTUYJXPONEHGK-OCEACIFDSA-N -2 0 420.464 6.090 50 0 HKAARL