smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312917 524119070 /nfs/dbraw/zinc/11/90/70/524119070.db2.gz SFQRIJHTGIFSRZ-NIQMNWOISA-N -1 0 412.489 1.006 40 30 HDEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314147 527571492 /nfs/dbraw/zinc/57/14/92/527571492.db2.gz HICATRTYXXTLFH-ZZJCVSNXSA-N -1 0 400.453 1.288 40 30 HDEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306018 527575307 /nfs/dbraw/zinc/57/53/07/527575307.db2.gz FRHIXSCNKRWPKW-UZXCTNKVSA-N -1 0 400.453 1.682 40 30 HDEBRM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000032634186 527613866 /nfs/dbraw/zinc/61/38/66/527613866.db2.gz YOZRMGRDQGMCFF-GHBQHLJCSA-N -1 0 418.880 1.043 40 30 HDEBRM C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000408594683 557512344 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40 30 HDEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 ZINC000010008815 518942881 /nfs/dbraw/zinc/94/28/81/518942881.db2.gz RFDDAYATXGDESK-UHFFFAOYSA-N -1 0 403.460 1.771 40 30 HDEBRM CCOc1ccccc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000016741099 521514679 /nfs/dbraw/zinc/51/46/79/521514679.db2.gz ZWCZMPDYAMGKEZ-ADOJXBPXSA-N -1 0 412.489 1.552 40 30 HDEBRM COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000035824110 523943370 /nfs/dbraw/zinc/94/33/70/523943370.db2.gz WMIJSAGZOZZEFK-FFTROKDMSA-N -1 0 404.375 1.565 40 30 HDEBRM COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100937511 524383316 /nfs/dbraw/zinc/38/33/16/524383316.db2.gz PRWSMYRCUIFQAY-WTIFFKHKSA-N -1 0 412.489 1.552 40 30 HDEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317277 527613752 /nfs/dbraw/zinc/61/37/52/527613752.db2.gz NPYNBYHBAPTNEN-CGDQWCRFSA-N -1 0 418.880 1.043 40 30 HDEBRM 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414.306 1.964 40 30 HDEBRM C=CCN1C(=O)/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408902849 560652344 /nfs/dbraw/zinc/65/23/44/560652344.db2.gz MECWEFVXZBIYCO-XBXARRHUSA-N -1 0 412.221 1.876 40 30 HDEBRM O=C1Nc2ccc(Br)cc2C1=N[N-]c1ncc(F)c(N2CCOCC2)n1 ZINC000409224568 560697972 /nfs/dbraw/zinc/69/79/72/560697972.db2.gz MLHVYHCSPVKXSM-UHFFFAOYSA-N -1 0 421.230 1.983 40 30 HDEBRM Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314613 524915724 /nfs/dbraw/zinc/91/57/24/524915724.db2.gz JZZVYCZPXDJGGC-USHDUVECSA-N -1 0 400.453 1.600 40 30 HDEBRM C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCC[C@](C)(CC(=O)[O-])[C@@H]2[C@H](O)[C@H]1OC=O ZINC000004268253 557533829 /nfs/dbraw/zinc/53/38/29/557533829.db2.gz ADTJBXOQJVMRCY-KGSUVLHWSA-N -1 0 420.458 1.025 40 30 HDEBRM Cc1ccc(S(=O)([O-])=NC(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016310153 558785139 /nfs/dbraw/zinc/78/51/39/558785139.db2.gz DFZOJSZWZWPGIB-JKSUJKDBSA-N -1 0 409.420 1.190 40 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569168378 /nfs/dbraw/zinc/16/83/78/569168378.db2.gz FTDCZFJSCZHUMM-CQSZACIVSA-N -1 0 408.455 1.986 40 30 HDEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000100937435 527569530 /nfs/dbraw/zinc/56/95/30/527569530.db2.gz NZDGXLZOCFCUAQ-UZXCTNKVSA-N -1 0 416.908 1.802 40 30 HDEBRM C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408587748 557491114 /nfs/dbraw/zinc/49/11/14/557491114.db2.gz AFBLQVYUAVIWJP-VZUCSPMQSA-N -1 0 411.208 2.000 40 30 HDEBRM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1=O ZINC000013573804 558844739 /nfs/dbraw/zinc/84/47/39/558844739.db2.gz AKKSTSKFCMTWIH-RGEXLXHISA-N -1 0 413.375 1.761 40 30 HDEBRM CN(C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299936 559144511 /nfs/dbraw/zinc/14/45/11/559144511.db2.gz QZLNAXJOASOEIE-NIQMNWOISA-N -1 0 411.505 1.219 40 30 HDEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304012 559144863 /nfs/dbraw/zinc/14/48/63/559144863.db2.gz BGFZWJUQGDMKOI-UZXCTNKVSA-N -1 0 416.908 1.802 40 30 HDEBRM Cc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314615 559145823 /nfs/dbraw/zinc/14/58/23/559145823.db2.gz DDMGFABUZHKHOD-OFGXNVERSA-N -1 0 414.480 1.990 40 30 HDEBRM COc1ccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318366 559146311 /nfs/dbraw/zinc/14/63/11/559146311.db2.gz MOCAGCLXZQXHKP-NIQMNWOISA-N -1 0 412.489 1.157 40 30 HDEBRM