smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)c1ccc([S@](=O)Cc2cc(C(=O)[O-])co2)cc1 ZINC000063131567 214744722 /nfs/dbraw/zinc/74/47/22/214744722.db2.gz VHRBBFXDHAGMQO-FQEVSTJZSA-N -1 0 328.367 1.689 10 0 EDAERM CN(Cc1cscn1)c1nc[n-]c(=O)c1I ZINC000167455411 530020746 /nfs/dbraw/zinc/02/07/46/530020746.db2.gz IRESGMYVBPHYSK-UHFFFAOYSA-N -1 0 348.169 1.467 10 0 EDAERM C[C@@H](O)[C@H](NC(=O)NCCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000040546372 213345550 /nfs/dbraw/zinc/34/55/50/213345550.db2.gz BKHCXZNICVEVBN-HQJQHLMTSA-N -1 0 335.187 1.669 10 0 EDAERM O=C(N[C@@H]1CCc2ncnn2C1)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000176294430 303896749 /nfs/dbraw/zinc/89/67/49/303896749.db2.gz MYHGGEJZXWVGNQ-LLVKDONJSA-N -1 0 342.334 1.053 10 0 EDAERM O=C([O-])CCC1=NN2C=Nc3sc4c(c3[C@H]2NC1=O)CCCC4 ZINC000049601282 304045928 /nfs/dbraw/zinc/04/59/28/304045928.db2.gz NJRMKRSLPFVFBV-ZDUSSCGKSA-N -1 0 332.385 1.952 10 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533127514 /nfs/dbraw/zinc/12/75/14/533127514.db2.gz ZFZCBSGAVKTUQO-QGZVFWFLSA-N -1 0 347.346 1.885 10 0 EDAERM O=C([O-])CCCNC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000263502929 139345631 /nfs/dbraw/zinc/34/56/31/139345631.db2.gz WCMNHSJFENIJEO-UHFFFAOYSA-N -1 0 325.390 1.080 10 0 EDAERM Cc1ccc(C(=O)NCCC(=O)NC[C@H]2CCCC[C@H]2O)c(O)c1 ZINC000121117634 287368382 /nfs/dbraw/zinc/36/83/82/287368382.db2.gz UPMYGCRPKNDWMK-UKRRQHHQSA-N -1 0 334.416 1.488 10 0 EDAERM CC(C)(C)OC(=O)N1CCN(C(=O)c2ccsc2)[C@@H](C(=O)[O-])C1 ZINC000095086885 278398961 /nfs/dbraw/zinc/39/89/61/278398961.db2.gz MZNSMGSPOLNNJV-LLVKDONJSA-N -1 0 340.401 1.894 10 0 EDAERM CC(C)C(=O)N1CCC(C(=O)N2C[C@H](C(=O)[O-])[C@@H](C3CC3)C2)CC1 ZINC000262127813 278669395 /nfs/dbraw/zinc/66/93/95/278669395.db2.gz NTTKFSMBTJSKKU-CABCVRRESA-N -1 0 336.432 1.450 10 0 EDAERM CN1c2ccccc2/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)C1=O ZINC000001774435 290318882 /nfs/dbraw/zinc/31/88/82/290318882.db2.gz TYQDZFOBJOYSFA-VAWYXSNFSA-N -1 0 348.405 1.709 10 0 EDAERM CO[C@@H]1C[C@H](CC(=O)[O-])N(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)C1 ZINC000263079611 293931584 /nfs/dbraw/zinc/93/15/84/293931584.db2.gz PRZHLJWHGGTELO-CKYFFXLPSA-N -1 0 343.326 1.823 10 0 EDAERM COc1ccc2c(c1)[C@@H](CC(=O)[O-])N(S(=O)(=O)C(C)C)CC2 ZINC000049453293 295269638 /nfs/dbraw/zinc/26/96/38/295269638.db2.gz RFXCSLJHJZNLCK-CQSZACIVSA-N -1 0 327.402 1.807 10 0 EDAERM C[C@@H](C(=O)Nc1ncccn1)n1nc(C(=O)[O-])c2ccccc2c1=O ZINC000010485055 441114913 /nfs/dbraw/zinc/11/49/13/441114913.db2.gz ONROHIGUGCCVRJ-VIFPVBQESA-N -1 0 339.311 1.084 10 0 EDAERM CC[C@@H](C)NC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000075476432 441527352 /nfs/dbraw/zinc/52/73/52/441527352.db2.gz AKEQIHALGPOUFU-SECBINFHSA-N -1 0 340.380 1.878 10 0 EDAERM CC(C)(C)OC(=O)[C@H]1CN([C@H](C(=O)[O-])c2cc3ccccc3[nH]2)[C@@H]1N ZINC000090624536 441638936 /nfs/dbraw/zinc/63/89/36/441638936.db2.gz XIURLSBUIJEDKF-CQDKDKBSSA-N -1 0 345.399 1.852 10 0 EDAERM CO[C@@H]1CC[C@H]2OCCN(Cc3c([O-])nnn3-c3ccccc3)[C@@H]2C1 ZINC000165252531 442207830 /nfs/dbraw/zinc/20/78/30/442207830.db2.gz RXXZFJWVUQUPHD-BFYDXBDKSA-N -1 0 344.415 1.741 10 0 EDAERM CC(=O)NC1CN(C(=O)c2nn(-c3ccc(C(C)C)cc3)cc2[O-])C1 ZINC000191482218 443300987 /nfs/dbraw/zinc/30/09/87/443300987.db2.gz OVCFMJUGYGVVMG-UHFFFAOYSA-N -1 0 342.399 1.662 10 0 EDAERM Cc1ccc(Br)cc1S(=O)(=O)N1CC[C@@H]1C(=O)[O-] ZINC000384609756 447468313 /nfs/dbraw/zinc/46/83/13/447468313.db2.gz BDMJEQPUKLJKKP-SECBINFHSA-N -1 0 334.191 1.605 10 0 EDAERM NS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000616587623 450453926 /nfs/dbraw/zinc/45/39/26/450453926.db2.gz ZGQKFRXLKKSJAA-HNNXBMFYSA-N -1 0 332.381 1.536 10 0 EDAERM O=S(=O)(c1ccccc1)N1C[C@H](c2nnn[n-]2)Cc2ccccc21 ZINC000616670911 450458777 /nfs/dbraw/zinc/45/87/77/450458777.db2.gz UJCVTKDFACACAU-CYBMUJFWSA-N -1 0 341.396 1.735 10 0 EDAERM COC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])N2Cc2ccccc2)CC1 ZINC000630656743 451307814 /nfs/dbraw/zinc/30/78/14/451307814.db2.gz SAHBIDLZANLNQC-SJORKVTESA-N -1 0 346.427 1.742 10 0 EDAERM 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