smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1 ZINC000008105582 453161396 /nfs/dbraw/zinc/16/13/96/453161396.db2.gz VPDLUACCYQBDDN-UHFFFAOYSA-N -2 1 333.409 3.121 40 0 EGABML O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)cc(Cl)c2)ccc1F ZINC000339417487 457103091 /nfs/dbraw/zinc/10/30/91/457103091.db2.gz TXVVBRHMXRNDGQ-UHFFFAOYSA-N -2 1 347.726 3.117 40 0 EGABML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000036748166 304248257 /nfs/dbraw/zinc/24/82/57/304248257.db2.gz SMRZGPKQUCFRHC-UHFFFAOYSA-N -2 1 345.298 3.204 40 0 EGABML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000035587200 453924401 /nfs/dbraw/zinc/92/44/01/453924401.db2.gz PDZIGPMTLNMZDY-UHFFFAOYSA-N -2 1 346.191 3.492 40 0 EGABML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000035300730 453923012 /nfs/dbraw/zinc/92/30/12/453923012.db2.gz SSPSWVJTSDGRPC-UHFFFAOYSA-N -2 1 346.191 3.492 40 0 EGABML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc[nH]3)cc2)cc1 ZINC000341929282 457008209 /nfs/dbraw/zinc/00/82/09/457008209.db2.gz INVHPUZFOVLAJP-UHFFFAOYSA-N -2 1 342.376 3.181 40 0 EGABML CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217503095 241255685 /nfs/dbraw/zinc/25/56/85/241255685.db2.gz MDJLPZZMUAMVAY-UHFFFAOYSA-N -2 1 348.424 3.398 40 0 EGABML CCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000006919590 453008284 /nfs/dbraw/zinc/00/82/84/453008284.db2.gz SSNLSYBHVLXXOR-UHFFFAOYSA-N -2 1 333.409 3.365 40 0 EGABML Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000007402834 453071649 /nfs/dbraw/zinc/07/16/49/453071649.db2.gz FAPURQIDMSAVMH-UHFFFAOYSA-N -2 1 343.763 3.287 40 0 EGABML Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1C ZINC000008104579 453161480 /nfs/dbraw/zinc/16/14/80/453161480.db2.gz SKKYNIYCKBIUTB-UHFFFAOYSA-N -2 1 333.409 3.121 40 0 EGABML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c1 ZINC000007402860 453071134 /nfs/dbraw/zinc/07/11/34/453071134.db2.gz HUHJPALCOBABLW-UHFFFAOYSA-N -2 1 346.191 3.492 40 0 EGABML Cc1n[nH]c(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n1 ZINC000008272191 453183463 /nfs/dbraw/zinc/18/34/63/453183463.db2.gz BUIAFNGENWDZAB-OQFOIZHKSA-N -2 1 346.195 3.343 40 0 EGABML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)ccc1F ZINC000036437868 213098577 /nfs/dbraw/zinc/09/85/77/213098577.db2.gz KQDULXONCVSIPC-UHFFFAOYSA-N -2 1 347.726 3.117 40 0 EGABML CCCC[C@H](Sc1nc(C)c(CCC(C)C)c(=O)[n-]1)C(=O)[O-] ZINC000016844562 1291179668 /nfs/dbraw/zinc/17/96/68/1291179668.db2.gz LUIRKLUSPUMZQB-ZDUSSCGKSA-N -2 1 326.462 3.402 40 0 EGABML CCc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000013078556 453442079 /nfs/dbraw/zinc/44/20/79/453442079.db2.gz CGZSHJXOTXYHTF-UHFFFAOYSA-N -2 1 333.409 3.067 40 0 EGABML CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217503285 241254242 /nfs/dbraw/zinc/25/42/42/241254242.db2.gz CLLHXZNZUUBYCT-GFCCVEGCSA-N -2 1 348.424 3.396 40 0 EGABML CC(C)CNc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217503203 535171761 /nfs/dbraw/zinc/17/17/61/535171761.db2.gz CQMQCRGROINXJI-UHFFFAOYSA-N -2 1 348.424 3.254 40 0 EGABML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)c1C ZINC000005134912 210395930 /nfs/dbraw/zinc/39/59/30/210395930.db2.gz GIJOJEKNIQBAEH-UHFFFAOYSA-N -2 1 341.335 3.081 40 0 EGABML Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000007402712 453072143 /nfs/dbraw/zinc/07/21/43/453072143.db2.gz CYSUGFGUJAKPDD-UHFFFAOYSA-N -2 1 325.773 3.147 40 0 EGABML Cc1cccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1C ZINC000005132735 210396753 /nfs/dbraw/zinc/39/67/53/210396753.db2.gz MNZUQKDIIMOFCU-UHFFFAOYSA-N -2 1 333.409 3.121 40 0 EGABML CSc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000012526176 211398858 /nfs/dbraw/zinc/39/88/58/211398858.db2.gz DFSZYBWDGPDNLE-UHFFFAOYSA-N -2 1 337.422 3.216 40 0 EGABML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000008104997 453160834 /nfs/dbraw/zinc/16/08/34/453160834.db2.gz 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ZINC000104238451 219364364 /nfs/dbraw/zinc/36/43/64/219364364.db2.gz QGIIEPYRLQBDQG-UHFFFAOYSA-N -2 1 346.342 3.252 40 0 EGABML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(F)ccc2C)c1C ZINC000005134720 210396398 /nfs/dbraw/zinc/39/63/98/210396398.db2.gz NVSGFVIALRZQJA-UHFFFAOYSA-N -2 1 337.372 3.250 40 0 EGABML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000047318052 454355757 /nfs/dbraw/zinc/35/57/57/454355757.db2.gz JEPFXUXUMUZFDQ-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000013340857 453459545 /nfs/dbraw/zinc/45/95/45/453459545.db2.gz GRMDRBAOGHEUKJ-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML CC(C)(C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217503479 241254024 /nfs/dbraw/zinc/25/40/24/241254024.db2.gz IFDSDRJIIKJOMR-UHFFFAOYSA-N -2 1 348.424 3.396 40 0 EGABML CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000013078450 453443573 /nfs/dbraw/zinc/44/35/73/453443573.db2.gz ZHYSYKZHPATCAB-UHFFFAOYSA-N -2 1 347.436 3.375 40 0 EGABML CCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217502861 535196379 /nfs/dbraw/zinc/19/63/79/535196379.db2.gz XKFJYMBQJSEJOB-UHFFFAOYSA-N -2 1 334.397 3.008 40 0 EGABML CCc1cccc(S(=O)(=O)[N-]c2ccc([C@@H]3C[C@H]3C(=O)[O-])cc2)c1 ZINC000630423441 461111405 /nfs/dbraw/zinc/11/14/05/461111405.db2.gz MMFQNWMWSKKJSN-DLBZAZTESA-N -2 1 345.420 3.238 40 0 EGABML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1C ZINC000007708296 210836021 /nfs/dbraw/zinc/83/60/21/210836021.db2.gz IYUHOYFRXWYAPI-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1C(=O)[O-] ZINC000013348750 207374253 /nfs/dbraw/zinc/37/42/53/207374253.db2.gz UFYPARXAMRXQTR-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1Cl ZINC000003319529 452757881 /nfs/dbraw/zinc/75/78/81/452757881.db2.gz NBBPMJAOMPBIKD-UHFFFAOYSA-N -2 1 325.773 3.147 40 0 EGABML Cc1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000037641985 202026084 /nfs/dbraw/zinc/02/60/84/202026084.db2.gz RNCGFUFQGJTNKF-UHFFFAOYSA-N -2 1 325.773 3.147 40 0 EGABML CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217503373 241255801 /nfs/dbraw/zinc/25/58/01/241255801.db2.gz CLLHXZNZUUBYCT-LBPRGKRZSA-N -2 1 348.424 3.396 40 0 EGABML Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000013340164 207374192 /nfs/dbraw/zinc/37/41/92/207374192.db2.gz IFVPPEOPZDKQPG-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc3ccccc32)c1 ZINC000001926189 452680903 /nfs/dbraw/zinc/68/09/03/452680903.db2.gz ZMRSJKQQPIFBQW-UHFFFAOYSA-N -2 1 327.361 3.339 40 0 EGABML CCCC[C@@H](Sc1nc(C)c(CCC(C)C)c(=O)[n-]1)C(=O)[O-] ZINC000016844559 1291179477 /nfs/dbraw/zinc/17/94/77/1291179477.db2.gz LUIRKLUSPUMZQB-CYBMUJFWSA-N -2 1 326.462 3.402 40 0 EGABML Cc1ccc([C@H](Nc2ccc3c(c2)NC(=O)CO3)P(=O)([O-])[O-])cc1 ZINC000328593093 201362904 /nfs/dbraw/zinc/36/29/04/201362904.db2.gz DAGUIPIDEVDYQO-MRXNPFEDSA-N -2 1 348.295 3.264 40 0 EGABML Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1Cl ZINC000007708224 453106865 /nfs/dbraw/zinc/10/68/65/453106865.db2.gz OPKCJEJVCPMKRS-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc3ccccc32)ccc1F ZINC000007053581 453023982 /nfs/dbraw/zinc/02/39/82/453023982.db2.gz QOIROOXKZGMCBJ-UHFFFAOYSA-N -2 1 345.351 3.478 40 0 EGABML Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1 ZINC000008104677 453161545 /nfs/dbraw/zinc/16/15/45/453161545.db2.gz ODUHOJFMSNNVPV-UHFFFAOYSA-N -2 1 333.409 3.121 40 0 EGABML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000008105575 453161366 /nfs/dbraw/zinc/16/13/66/453161366.db2.gz LLPDHYBMMBHTMS-UHFFFAOYSA-N -2 1 333.409 3.419 40 0 EGABML CC(C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217502989 241255395 /nfs/dbraw/zinc/25/53/95/241255395.db2.gz ZJQFXHWVYKVOCA-UHFFFAOYSA-N -2 1 334.397 3.006 40 0 EGABML CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000012631040 453385395 /nfs/dbraw/zinc/38/53/95/453385395.db2.gz 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40 0 EGABML O=C([O-])c1cc(-c2ccc(C=C3NC(=S)[N-]C3=O)o2)ccc1Cl ZINC000016385923 453605455 /nfs/dbraw/zinc/60/54/55/453605455.db2.gz FDQIVTYICYYVOA-IZZDOVSWSA-N -2 1 348.767 3.055 40 0 EGABML O=C([O-])c1ccc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)o1 ZINC000226353146 456108473 /nfs/dbraw/zinc/10/84/73/456108473.db2.gz HIBGFXWRFVXKGM-UHFFFAOYSA-N -2 1 343.360 3.446 40 0 EGABML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1Cl ZINC000000386173 452577955 /nfs/dbraw/zinc/57/79/55/452577955.db2.gz QPDAKVPYAVPSEY-UHFFFAOYSA-N -2 1 346.191 3.492 40 0 EGABML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000007708709 453107037 /nfs/dbraw/zinc/10/70/37/453107037.db2.gz PHCQHCOFUGOEBC-UHFFFAOYSA-N -2 1 339.800 3.456 40 0 EGABML Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000020301986 212117819 /nfs/dbraw/zinc/11/78/19/212117819.db2.gz FBXJCNGXKIIDEO-UHFFFAOYSA-N -2 1 325.773 3.147 40 0 EGABML Cc1ccc([C@@H](Nc2ccc3c(c2)NC(=O)CO3)P(=O)([O-])[O-])cc1 ZINC000328593092 258003014 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