smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([O-])c2c([O-])coc2c1 226232584 573235097 /nfs/dbraw/zinc/23/50/97/573235097.db2.gz VFEWMNZUVGDOHA-UHFFFAOYSA-N -2 3 164.160 2.152 10 0 AEAEHL C[C@@H](CC(=O)[O-])c1cc([O-])cc(F)c1 106875127 573324088 /nfs/dbraw/zinc/32/40/88/573324088.db2.gz SDWHSCLXAUTNOJ-LURJTMIESA-N -2 3 198.193 2.110 10 0 AEAEHL C[C@@H](CC(=O)[O-])c1cccc([O-])c1F 106875106 573322557 /nfs/dbraw/zinc/32/25/57/573322557.db2.gz FWYXCDMNDBKXJL-LURJTMIESA-N -2 3 198.193 2.110 10 0 AEAEHL Cc1c(Cl)c([O-])cc([O-])c1N=O 238463493 573643212 /nfs/dbraw/zinc/64/32/12/573643212.db2.gz KXXSWTOUZJALAX-UHFFFAOYSA-N -2 3 187.582 2.458 10 0 AEAEHL Cc1cc([C@@H](C)C(=O)[O-])c(F)cc1[O-] 258108622 573727944 /nfs/dbraw/zinc/72/79/44/573727944.db2.gz PJJQDOLQBQOBSE-ZCFIWIBFSA-N -2 3 198.193 2.028 10 0 AEAEHL Cc1cc([C@H](C)C(=O)[O-])cc([O-])c1F 258155448 573854951 /nfs/dbraw/zinc/85/49/51/573854951.db2.gz UNUNKVWUOGCOAW-LURJTMIESA-N -2 3 198.193 2.028 10 0 AEAEHL O=C([O-])/C=C/c1ccc(Cl)cc1[O-] 104461463 573987274 /nfs/dbraw/zinc/98/72/74/573987274.db2.gz QRWRUXKOLSLTBV-DUXPYHPUSA-N -2 3 198.605 2.143 10 0 AEAEHL O=C([O-])/C=C/c1cc([O-])ccc1Cl 104461461 573989693 /nfs/dbraw/zinc/98/96/93/573989693.db2.gz APMFVHYBZINYJM-DAFODLJHSA-N -2 3 198.605 2.143 10 0 AEAEHL Cc1cc(Cl)c([O-])cc1C(=O)[O-] 214464440 571757946 /nfs/dbraw/zinc/75/79/46/571757946.db2.gz CJBUORLBMHKQCX-UHFFFAOYSA-N -2 3 186.594 2.052 10 0 AEAEHL [O-]c1cccc([S-])c1Cl 77949447 571991695 /nfs/dbraw/zinc/99/16/95/571991695.db2.gz BHOSDNFDOXQQTM-UHFFFAOYSA-N -2 3 160.625 2.334 10 0 AEAEHL C/C(=C\c1c([O-])cccc1F)C(=O)[O-] 44223306 572369571 /nfs/dbraw/zinc/36/95/71/572369571.db2.gz PVNYABWXYZSQQA-AATRIKPKSA-N -2 3 196.177 2.019 10 0 AEAEHL C/C(=C\c1ccc(F)cc1[O-])C(=O)[O-] 44224154 572369667 /nfs/dbraw/zinc/36/96/67/572369667.db2.gz LVXGPBAXMKBUEO-GQCTYLIASA-N -2 3 196.177 2.019 10 0 AEAEHL Nc1c([S-])cc([S-])cc1[S-] 196767028 572378822 /nfs/dbraw/zinc/37/88/22/572378822.db2.gz RWZUNKPBNGBDRB-UHFFFAOYSA-N -3 3 189.330 2.135 10 0 AEAEHL CC(=O)c1cc([S-])cc([O-])c1F 575702789 572415847 /nfs/dbraw/zinc/41/58/47/572415847.db2.gz HFIUNTDCWMUKOF-UHFFFAOYSA-N -2 3 186.207 2.023 10 0 AEAEHL C/C(=C\c1cc([O-])cc(F)c1)C(=O)[O-] 379484800 572609081 /nfs/dbraw/zinc/60/90/81/572609081.db2.gz JINYUXIBIJFINH-QHHAFSJGSA-N -2 3 196.177 2.019 10 0 AEAEHL O=C([O-])/C=C\c1ccc([O-])cc1Cl 83327806 572657921 /nfs/dbraw/zinc/65/79/21/572657921.db2.gz PMPIDLFVGUWKOT-RQOWECAXSA-N -2 3 198.605 2.143 10 0 AEAEHL [O-]c1csc([N-]c2nccs2)n1 299840585 572752570 /nfs/dbraw/zinc/75/25/70/572752570.db2.gz VMHZTTOYMYXNIE-UHFFFAOYSA-N -2 3 199.260 2.049 10 0 AEAEHL [O-]c1cc([S-])ccc1Cl 141545213 572771610 /nfs/dbraw/zinc/77/16/10/572771610.db2.gz WBZWWSRNYLPTNH-UHFFFAOYSA-N -2 3 160.625 2.334 10 0 AEAEHL O=C([O-])/C=C\c1c([O-])cccc1Cl 307938018 572799424 /nfs/dbraw/zinc/79/94/24/572799424.db2.gz SDTYETURMWNLNH-PLNGDYQASA-N -2 3 198.605 2.143 10 0 AEAEHL Cc1cc(C(=O)[O-])cc(Cl)c1[O-] 114968568 573143978 /nfs/dbraw/zinc/14/39/78/573143978.db2.gz VNYDGBJJSKBZKW-UHFFFAOYSA-N -2 3 186.594 2.052 10 0 AEAEHL O=Cc1c([O-])cc([O-])c2ccccc12 115004262 573154045 /nfs/dbraw/zinc/15/40/45/573154045.db2.gz MFYFZAYWFVCZES-UHFFFAOYSA-N -2 3 188.182 2.064 10 0 AEAEHL C/C(=C/c1ccc(F)cc1[O-])C(=O)[O-] 117108880 573318752 /nfs/dbraw/zinc/31/87/52/573318752.db2.gz LVXGPBAXMKBUEO-XQRVVYSFSA-N -2 3 196.177 2.019 10 0 AEAEHL C[C@@H](CC(=O)[O-])c1ccc(F)c([O-])c1 106875115 573320365 /nfs/dbraw/zinc/32/03/65/573320365.db2.gz YQEMFUDHXHXJIB-LURJTMIESA-N -2 3 198.193 2.110 10 0 AEAEHL C[C@H](CC(=O)[O-])c1ccc(F)c([O-])c1 106875117 573320326 /nfs/dbraw/zinc/32/03/26/573320326.db2.gz YQEMFUDHXHXJIB-ZCFIWIBFSA-N -2 3 198.193 2.110 10 0 AEAEHL C[C@H](CC(=O)[O-])c1cccc([O-])c1F 106875108 573321125 /nfs/dbraw/zinc/32/11/25/573321125.db2.gz FWYXCDMNDBKXJL-ZCFIWIBFSA-N -2 3 198.193 2.110 10 0 AEAEHL Cc1cc([C@H](C)C(=O)[O-])c(F)cc1[O-] 258108618 573727049 /nfs/dbraw/zinc/72/70/49/573727049.db2.gz PJJQDOLQBQOBSE-LURJTMIESA-N -2 3 198.193 2.028 10 0 AEAEHL Cc1cc([C@@H](C)C(=O)[O-])cc([O-])c1F 258155449 573854147 /nfs/dbraw/zinc/85/41/47/573854147.db2.gz UNUNKVWUOGCOAW-ZCFIWIBFSA-N -2 3 198.193 2.028 10 0 AEAEHL Cc1cc([O-])c(F)c([C@H](C)C(=O)[O-])c1 258155579 573859842 /nfs/dbraw/zinc/85/98/42/573859842.db2.gz UQRYIHMNFIGETM-LURJTMIESA-N -2 3 198.193 2.028 10 0 AEAEHL C/C(=C\c1cccc(F)c1[O-])C(=O)[O-] 44220423 166050621 /nfs/dbraw/zinc/05/06/21/166050621.db2.gz QIMDOLICQIJDGB-AATRIKPKSA-N -2 3 196.177 2.019 10 0 AEAEHL C/C(=C\c1ccc([O-])c(F)c1)C(=O)[O-] 44220916 166052316 /nfs/dbraw/zinc/05/23/16/166052316.db2.gz CHSCNSGPPVPIIT-GQCTYLIASA-N -2 3 196.177 2.019 10 0 AEAEHL C/C=C/Cc1c([O-])ccc(C=O)c1[O-] 75580546 166065047 /nfs/dbraw/zinc/06/50/47/166065047.db2.gz ZEVZYTPDIMGMEZ-NSCUHMNNSA-N -2 3 192.214 2.029 10 0 AEAEHL C=C(c1ccccc1C)P(=O)([O-])[O-] 33609544 166140206 /nfs/dbraw/zinc/14/02/06/166140206.db2.gz HWYPDXFWZOOHKL-UHFFFAOYSA-N -2 3 198.158 2.143 10 0 AEAEHL O=C([O-])/C=C\c1cc(Cl)ccc1[O-] 11797693 169335328 /nfs/dbraw/zinc/33/53/28/169335328.db2.gz LRXNDAUSLCBSTK-RJRFIUFISA-N -2 3 198.605 2.143 10 0 AEAEHL CCC[C@H](C)c1nc([O-])c(C)c(=O)[n-]1 306615867 345489232 /nfs/dbraw/zinc/48/92/32/345489232.db2.gz OGLHWTAQCVLIMF-LURJTMIESA-N -2 3 196.250 2.100 10 0 AEAEHL CCC[C@@H](C)c1nc([O-])c(C)c(=O)[n-]1 306615868 345489245 /nfs/dbraw/zinc/48/92/45/345489245.db2.gz OGLHWTAQCVLIMF-ZCFIWIBFSA-N -2 3 196.250 2.100 10 0 AEAEHL CC(=O)c1ccc([S-])c(F)c1[O-] 575702112 352890540 /nfs/dbraw/zinc/89/05/40/352890540.db2.gz BCMAGBASACKULA-UHFFFAOYSA-N -2 3 186.207 2.023 10 0 AEAEHL CC(=O)c1c([S-])ccc(F)c1[O-] 575704363 352891030 /nfs/dbraw/zinc/89/10/30/352891030.db2.gz VJCGVBAQJXVAPV-UHFFFAOYSA-N -2 3 186.207 2.023 10 0 AEAEHL CC(=O)c1c([O-])cc(F)cc1[S-] 575703607 352891127 /nfs/dbraw/zinc/89/11/27/352891127.db2.gz OTCYIFDKGZTPKV-UHFFFAOYSA-N -2 3 186.207 2.023 10 0 AEAEHL CC(=O)c1cc([O-])c(F)c([S-])c1 575704639 352891424 /nfs/dbraw/zinc/89/14/24/352891424.db2.gz YQTVKNXKWUAHME-UHFFFAOYSA-N -2 3 186.207 2.023 10 0 AEAEHL C[C@H](CC(=O)[O-])c1cc([O-])cc(F)c1 106875128 573325450 /nfs/dbraw/zinc/32/54/50/573325450.db2.gz SDWHSCLXAUTNOJ-ZCFIWIBFSA-N -2 3 198.193 2.110 10 0 AEAEHL CCCCC[C@H](C)P(=O)([O-])[O-] 231406745 573326717 /nfs/dbraw/zinc/32/67/17/573326717.db2.gz MFGMLCFUDMPYJT-ZETCQYMHSA-N -2 3 180.184 2.133 10 0 AEAEHL C/C(=C/c1ccc([O-])c(F)c1)C(=O)[O-] 117989764 573379741 /nfs/dbraw/zinc/37/97/41/573379741.db2.gz CHSCNSGPPVPIIT-XQRVVYSFSA-N -2 3 196.177 2.019 10 0 AEAEHL Cc1cc(F)c([O-])c([C@H](C)C(=O)[O-])c1 107366464 573546515 /nfs/dbraw/zinc/54/65/15/573546515.db2.gz YMYVLFBKUNUEKS-LURJTMIESA-N -2 3 198.193 2.028 10 0 AEAEHL Cc1cc(F)c([O-])c([C@@H](C)C(=O)[O-])c1 107366461 573549661 /nfs/dbraw/zinc/54/96/61/573549661.db2.gz YMYVLFBKUNUEKS-ZCFIWIBFSA-N -2 3 198.193 2.028 10 0 AEAEHL CC(=O)c1ccc2occ([O-])c2c1[O-] 238072694 573739343 /nfs/dbraw/zinc/73/93/43/573739343.db2.gz YLDJLNGQCHQGGV-UHFFFAOYSA-N -2 3 192.170 2.047 10 0 AEAEHL Cc1cc([O-])c(F)c([C@@H](C)C(=O)[O-])c1 258155582 573858913 /nfs/dbraw/zinc/85/89/13/573858913.db2.gz UQRYIHMNFIGETM-ZCFIWIBFSA-N -2 3 198.193 2.028 10 0 AEAEHL