smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1c([O-])c2ccc([O-])cc2oc1=O ZINC000011764690 295344298 /nfs/dbraw/zinc/34/42/98/295344298.db2.gz TXKXPAXCSKUAOT-UHFFFAOYSA-N -2 1 284.267 2.880 50 0 CFAAML O=C(Nc1c([O-])cccc1F)c1c([O-])cc(F)cc1F ZINC000096436570 329526282 /nfs/dbraw/zinc/52/62/82/329526282.db2.gz JOTDSIHIFLIUJH-UHFFFAOYSA-N -2 1 283.205 2.767 50 0 CFAAML COc1ccc([C@@H](Nc2ccccc2)P(=O)([O-])[O-])cc1 ZINC000012536998 371971861 /nfs/dbraw/zinc/97/18/61/371971861.db2.gz MLUFSZVDXJQEKP-AWEZNQCLSA-N -2 1 293.259 2.984 50 0 CFAAML O=C([O-])c1ccc2[nH]c(-c3cccc(F)c3[O-])nc2c1 ZINC000055245404 304254632 /nfs/dbraw/zinc/25/46/32/304254632.db2.gz UXHOLTBCSLXPBK-UHFFFAOYSA-N -2 1 272.235 2.773 50 0 CFAAML CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000000151291 393446647 /nfs/dbraw/zinc/44/66/47/393446647.db2.gz POKLEDFXLMGJLS-LLVKDONJSA-N -2 1 291.372 2.847 50 0 CFAAML CC(C)(C)c1ccc(-c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000000151291 393446654 /nfs/dbraw/zinc/44/66/54/393446654.db2.gz POKLEDFXLMGJLS-LLVKDONJSA-N -2 1 291.372 2.847 50 0 CFAAML O=C([O-])c1csc(-c2cc(Cl)ccc2[O-])n1 ZINC000011993892 371940539 /nfs/dbraw/zinc/94/05/39/371940539.db2.gz UCKXXDARRNGDED-UHFFFAOYSA-N -2 1 255.682 2.867 50 0 CFAAML Cc1onc(-c2cc(Br)ccc2[O-])c1C(=O)[O-] ZINC000675057584 540643914 /nfs/dbraw/zinc/64/39/14/540643914.db2.gz JYXSYJMOPOYSJC-UHFFFAOYSA-N -2 1 298.092 2.816 50 0 CFAAML O=C([O-])CCCCCCCCCC[P@@](=O)([O-])O ZINC000039337611 372777624 /nfs/dbraw/zinc/77/76/24/372777624.db2.gz PPPBZNXJGBLLPM-UHFFFAOYSA-N -2 1 266.274 2.760 50 0 CFAAML CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000000151292 393446592 /nfs/dbraw/zinc/44/65/92/393446592.db2.gz POKLEDFXLMGJLS-NSHDSACASA-N -2 1 291.372 2.847 50 0 CFAAML CC(C)(C)c1ccc(-c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000000151292 393446597 /nfs/dbraw/zinc/44/65/97/393446597.db2.gz POKLEDFXLMGJLS-NSHDSACASA-N -2 1 291.372 2.847 50 0 CFAAML O=C([O-])c1ccccc1C=C1SC(=S)[N-]C1=O ZINC000016990895 372123169 /nfs/dbraw/zinc/12/31/69/372123169.db2.gz SGVBAFTXLZKMIP-YVMONPNESA-N -2 1 265.315 2.714 50 0 CFAAML O=C([O-])c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000016990899 304231864 /nfs/dbraw/zinc/23/18/64/304231864.db2.gz CEGWYNRNQDQLNJ-YVMONPNESA-N -2 1 265.315 2.714 50 0 CFAAML O=C([O-])c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000000157021 371545185 /nfs/dbraw/zinc/54/51/85/371545185.db2.gz DLJNNINHDYILFL-UHFFFAOYSA-N -2 1 288.143 2.697 50 0 CFAAML Cc1ccc([O-])c(C(=O)c2ccccc2C(=O)[O-])c1 ZINC000000393330 371603217 /nfs/dbraw/zinc/60/32/17/371603217.db2.gz JQXCKOOKGDIOJS-UHFFFAOYSA-N -2 1 256.257 2.630 50 0 CFAAML O=c1oc2cc([O-])cc(O)c2c([O-])c1-c1ccccc1 ZINC000014811680 372073837 /nfs/dbraw/zinc/07/38/37/372073837.db2.gz RUSXZMPXIYUKLA-UHFFFAOYSA-N -2 1 270.240 2.577 50 0 CFAAML O=P([O-])([O-])[C@H](Nc1ccccc1)c1ccccc1 ZINC000012537001 371971673 /nfs/dbraw/zinc/97/16/73/371971673.db2.gz HINUYJUCAJFMPJ-ZDUSSCGKSA-N -2 1 263.233 2.975 50 0 CFAAML Cc1[n-]n(-c2ccccc2)c(=O)c1CCCCC(=O)[O-] ZINC000299804372 570330267 /nfs/dbraw/zinc/33/02/67/570330267.db2.gz XYYVOAJOJUUZEK-UHFFFAOYSA-N -2 1 274.320 2.684 50 0 CFAAML Cc1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1 ZINC000008725710 170350031 /nfs/dbraw/zinc/35/00/31/170350031.db2.gz QMGTZNNYUCJDJV-UHFFFAOYSA-N -2 1 297.357 2.556 50 0 CFAAML O=P([O-])([O-])[C@@H](Nc1ccccc1)c1ccccc1 ZINC000012537000 371972834 /nfs/dbraw/zinc/97/28/34/371972834.db2.gz HINUYJUCAJFMPJ-CYBMUJFWSA-N -2 1 263.233 2.975 50 0 CFAAML O=P([O-])([O-])[C@H](O)c1ccc(-c2ccccc2)cc1 ZINC000013441050 372026303 /nfs/dbraw/zinc/02/63/03/372026303.db2.gz FUFUIWVQOLNOEL-ZDUSSCGKSA-N -2 1 264.217 2.522 50 0 CFAAML Cc1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1 ZINC000015424135 372083940 /nfs/dbraw/zinc/08/39/40/372083940.db2.gz GHNLVOMDZQUOIL-UHFFFAOYSA-N -2 1 297.357 2.556 50 0 CFAAML CC[C@@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)C(=O)[O-] ZINC000008772866 170355293 /nfs/dbraw/zinc/35/52/93/170355293.db2.gz ZQGHKROKTTUQHF-LLVKDONJSA-N -2 1 290.344 2.805 50 0 CFAAML COc1ccc(-c2c([O-])c3ccc([O-])cc3oc2=O)cc1 ZINC000011764660 371929417 /nfs/dbraw/zinc/92/94/17/371929417.db2.gz NQQPLJDNDBFHME-UHFFFAOYSA-N -2 1 284.267 2.880 50 0 CFAAML CC[C@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)C(=O)[O-] ZINC000008666680 170344926 /nfs/dbraw/zinc/34/49/26/170344926.db2.gz ZQGHKROKTTUQHF-NSHDSACASA-N -2 1 290.344 2.805 50 0 CFAAML Cc1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1 ZINC000016624242 170706382 /nfs/dbraw/zinc/70/63/82/170706382.db2.gz UMRXRMDSURQWMJ-UHFFFAOYSA-N -2 1 297.357 2.556 50 0 CFAAML O=C([O-])c1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1 ZINC000096551525 650993689 /nfs/dbraw/zinc/99/36/89/650993689.db2.gz DGDPABAKVCEIJE-KMKOMSMNSA-N -2 1 268.268 2.987 50 0 CFAAML O=C([O-])c1cnc(/C=C/c2ccc([O-])c(F)c2)s1 ZINC000170692334 379141524 /nfs/dbraw/zinc/14/15/24/379141524.db2.gz UDBPZGQULYIFNE-DUXPYHPUSA-N -2 1 265.265 2.856 50 0 CFAAML COc1ccc([C@H](Nc2ccccc2)P(=O)([O-])[O-])cc1 ZINC000012536999 371971474 /nfs/dbraw/zinc/97/14/74/371971474.db2.gz MLUFSZVDXJQEKP-CQSZACIVSA-N -2 1 293.259 2.984 50 0 CFAAML O=P([O-])([O-])[C@@H](O)c1ccc(-c2ccccc2)cc1 ZINC000013441048 372025855 /nfs/dbraw/zinc/02/58/55/372025855.db2.gz FUFUIWVQOLNOEL-CYBMUJFWSA-N -2 1 264.217 2.522 50 0 CFAAML O=c1oc2cc([O-])ccc2c([O-])c1-c1ccccc1 ZINC000005934506 304819477 /nfs/dbraw/zinc/81/94/77/304819477.db2.gz APFWLFUGBMRXCS-UHFFFAOYSA-N -2 1 254.241 2.871 50 0 CFAAML