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-])c1ccccc1N[C@@H](C(=O)[O-])c1ccccc1 ZINC000000070534 371521884 /nfs/dbraw/zinc/52/18/84/371521884.db2.gz JQTHUVDYBPXSFO-CYBMUJFWSA-N -2 0 271.272 2.623 50 0 CFAARL O=C([O-])C[C@H](C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000004649505 371869493 /nfs/dbraw/zinc/86/94/93/371869493.db2.gz SUQQTPHUAHBHIF-ZETCQYMHSA-N -2 0 263.076 2.636 50 0 CFAARL O=C([O-])c1cc(Br)c([O-])c(Br)c1 ZINC000000056596 304220845 /nfs/dbraw/zinc/22/08/45/304220845.db2.gz PHWAJJWKNLWZGJ-UHFFFAOYSA-N -2 0 295.914 2.615 50 0 in-vitro CFAARL O=C([O-])c1cccc2c(Cl)ccc(C(=O)[O-])c12 ZINC000003635275 304265216 /nfs/dbraw/zinc/26/52/16/304265216.db2.gz OESMXMMJMGTCAJ-UHFFFAOYSA-N -2 0 250.637 2.890 50 0 CFAARL O=C([O-])Cc1ccccc1-c1ccccc1CC(=O)[O-] ZINC000004795938 170018596 /nfs/dbraw/zinc/01/85/96/170018596.db2.gz IXBKIGKDLZRRAL-UHFFFAOYSA-N -2 0 270.284 2.608 50 0 CFAARL CC(C)Cc1ccc([C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000004863170 170032384 /nfs/dbraw/zinc/03/23/84/170032384.db2.gz VPKYBEXZMCOVTF-LBPRGKRZSA-N -2 0 250.294 2.528 50 0 CFAARL O=C([O-])c1ccc2oc(-c3ccccc3C(=O)[O-])nc2c1 ZINC000034168491 171833011 /nfs/dbraw/zinc/83/30/11/171833011.db2.gz HWJLRRDZDRYNNS-UHFFFAOYSA-N -2 0 283.239 2.891 50 0 CFAARL O=C([O-])/C(=C(/C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000059530684 304023054 /nfs/dbraw/zinc/02/30/54/304023054.db2.gz QQCYMGFLVZNQQO-BUHFOSPRSA-N -2 0 268.268 2.767 50 0 CFAARL O=C([O-])C[C@@H](C(=O)[O-])[C@@H]1Cc2cccc3cccc1c23 ZINC000025758277 304073174 /nfs/dbraw/zinc/07/31/74/304073174.db2.gz VOZYPIXPBYDHSS-CHWSQXEVSA-N -2 0 270.284 2.655 50 0 CFAARL O=C([O-])CCC(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000000467700 371622947 /nfs/dbraw/zinc/62/29/47/371622947.db2.gz APIAQUZXQINRLM-UHFFFAOYSA-N -2 0 278.091 2.502 50 0 CFAARL O=C([O-])CCC(=O)Nc1ccc2[n-]c(=S)sc2c1 ZINC000004641465 371869572 /nfs/dbraw/zinc/86/95/72/371869572.db2.gz PDBXBXYZBSYPHI-UHFFFAOYSA-N -2 0 282.346 2.762 50 0 CFAARL O=C([O-])c1ccc(-n2[n-]c(-c3ccccc3)cc2=O)cc1 ZINC000000463352 304230998 /nfs/dbraw/zinc/23/09/98/304230998.db2.gz MABSQLAZFKACAE-UHFFFAOYSA-N -2 0 280.283 2.531 50 0 CFAARL O=C([O-])c1ccccc1-c1ccc(F)cc1C(=O)[O-] ZINC000085476879 304266775 /nfs/dbraw/zinc/26/67/75/304266775.db2.gz DNUOREFJMRMMKI-UHFFFAOYSA-N -2 0 260.220 2.889 50 0 CFAARL COc1cc(C(=O)[O-])cc(-c2ccc(C(=O)[O-])cc2F)c1 ZINC000085477333 393751783 /nfs/dbraw/zinc/75/17/83/393751783.db2.gz OTLALIDSXJHJRX-UHFFFAOYSA-N -2 0 290.246 2.898 50 0 CFAARL O=C([O-])c1cccc(-c2ccc(C=C3NC(=O)[N-]C3=O)o2)c1 ZINC000020436982 171202519 /nfs/dbraw/zinc/20/25/19/171202519.db2.gz GTSNNVFLKFIHLL-XFFZJAGNSA-N -2 0 298.254 2.665 50 0 CFAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1CCC(=O)[O-] ZINC000038478128 174142274 /nfs/dbraw/zinc/14/22/74/174142274.db2.gz ZDXYJMIFXKTOGA-ZDUSSCGKSA-N -2 0 274.320 2.507 50 0 CFAARL Cc1cc([N-]S(=O)(=O)c2cccs2)ccc1C(=O)[O-] ZINC000044750157 175244941 /nfs/dbraw/zinc/24/49/41/175244941.db2.gz 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/nfs/dbraw/zinc/07/36/69/304073669.db2.gz PYGFLAQSMTXFMU-CYBMUJFWSA-N -2 0 258.273 2.558 50 0 in-vitro CFAARL O=C([O-])C[C@H](C(=O)[O-])[C@H]1Cc2cccc3cccc1c23 ZINC000025758281 304081450 /nfs/dbraw/zinc/08/14/50/304081450.db2.gz VOZYPIXPBYDHSS-STQMWFEESA-N -2 0 270.284 2.655 50 0 CFAARL C[C@]1(c2ccccc2)CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 ZINC000013945407 372054704 /nfs/dbraw/zinc/05/47/04/372054704.db2.gz KCSPTEJMOZSQKU-XUJVJEKNSA-N -2 0 262.305 2.530 50 0 CFAARL Cc1cccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)c1 ZINC000016623107 372115033 /nfs/dbraw/zinc/11/50/33/372115033.db2.gz PCIFOKMUBLCTHX-UHFFFAOYSA-N -2 0 297.357 2.556 50 0 CFAARL O=C([O-])[C@H]1[C@@H](C(=O)[O-])[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000004566244 304209800 /nfs/dbraw/zinc/20/98/00/304209800.db2.gz QVNDSQQNODQYJM-YHUYYLMFSA-N -2 0 296.322 2.969 50 0 CFAARL O=C([O-])c1ccc(-c2ccc(C(=O)[O-])s2)s1 ZINC000000199201 304230369 /nfs/dbraw/zinc/23/03/69/304230369.db2.gz DDFHBQSCUXNBSA-UHFFFAOYSA-N -2 0 254.288 2.873 50 0 CFAARL COc1ccc([C@H](CCC(=O)[O-])C(C)(C)C(=O)[O-])cc1 ZINC000003850335 169916871 /nfs/dbraw/zinc/91/68/71/169916871.db2.gz XWAFUQLZVDTYBW-LBPRGKRZSA-N -2 0 280.320 2.754 50 0 CFAARL Nc1cc(C(=O)[O-])ccc1Sc1ccccc1C(=O)[O-] ZINC000004636477 169992053 /nfs/dbraw/zinc/99/20/53/169992053.db2.gz UCQYGXXWVPIOKB-UHFFFAOYSA-N -2 0 289.312 2.816 50 0 CFAARL CC(=C\C(=O)[O-])/C(=C\c1ccc2ccccc2n1)C(=O)[O-] ZINC000012653571 277928749 /nfs/dbraw/zinc/92/87/49/277928749.db2.gz KAUVQSBEHWWUGQ-IAQVKYGWSA-N -2 0 283.283 2.734 50 0 CFAARL O=C([O-])[C@@H]1CCc2c3ccccc3ccc2[C@@H]1C(=O)[O-] ZINC000032221493 346301063 /nfs/dbraw/zinc/30/10/63/346301063.db2.gz QBJCRXCPMBJPGY-KGLIPLIRSA-N -2 0 270.284 2.655 50 0 CFAARL O=C([O-])C[C@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000071617610 304081548 /nfs/dbraw/zinc/08/15/48/304081548.db2.gz PHMXFQRRTUUZJD-YFKPBYRVSA-N -2 0 263.076 2.636 50 0 CFAARL O=C([O-])CCCCCn1c(=O)c2sccc2[n-]c1=S ZINC000003059170 371771125 /nfs/dbraw/zinc/77/11/25/371771125.db2.gz KZSAUTIQRPLRCN-UHFFFAOYSA-N -2 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/nfs/dbraw/zinc/18/47/65/170184765.db2.gz SQKRMPOVWLEJPA-LLVKDONJSA-N -2 0 289.312 2.698 50 0 CFAARL O=C([O-])c1ccc(CSCc2ccc(C(=O)[O-])o2)o1 ZINC000015856716 170680528 /nfs/dbraw/zinc/68/05/28/170680528.db2.gz JONPDGAUXNMHRT-UHFFFAOYSA-N -2 0 282.273 2.702 50 0 CFAARL CC(=C\C(=O)[O-])/C(=C\c1ccc(Cl)cc1)C(=O)[O-] ZINC000004467407 277928348 /nfs/dbraw/zinc/92/83/48/277928348.db2.gz CYCPDBBDXDVQNH-JMFBPXTISA-N -2 0 266.680 2.839 50 0 CFAARL C[Si](C)(C)C1CCC(CC(=O)[O-])(C(=O)[O-])CC1 ZINC000169814278 540250082 /nfs/dbraw/zinc/25/00/82/540250082.db2.gz BZSZCTPBKKTMAI-UHFFFAOYSA-N -2 0 258.390 2.815 50 0 CFAARL O=C([O-])Cc1ccc(CCc2ccc(CC(=O)[O-])cc2)cc1 ZINC000000391495 304088829 /nfs/dbraw/zinc/08/88/29/304088829.db2.gz AVKKQLQNLSEZBE-UHFFFAOYSA-N -2 0 298.338 2.726 50 0 CFAARL O=C([O-])c1ccc(CNc2ccccc2C(=O)[O-])cc1 ZINC000004078869 371830246 /nfs/dbraw/zinc/83/02/46/371830246.db2.gz ZBLMLBVBDDPFPY-UHFFFAOYSA-N -2 0 271.272 2.695 50 0 CFAARL O=C([O-])c1cc(-c2ncccc2C(=O)[O-])ccc1Cl 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