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)n(N=Cc2ccc(C(=O)[O-])cc2Cl)c(=O)c1-c1nn[nH]n1 ZINC000826266034 980587361 /nfs/dbraw/zinc/58/73/61/980587361.db2.gz ZGQYZCHPWGFABF-UHFFFAOYSA-N -1 2 372.772 1.879 20 30 FDEDLM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3C[C@H](C(=O)[O-])C3)cc2[nH]c1=S ZINC001588891153 984487086 /nfs/dbraw/zinc/48/70/86/984487086.db2.gz FWZTZTVPBLGUOY-XYPYZODXSA-N -1 2 359.407 1.464 20 30 FDEDLM CNC(=O)CC1SC(=Nc2ccccc2)N([C@@H]2CC=C(C(=O)[O-])C2)C1=O ZINC001598637140 994260655 /nfs/dbraw/zinc/26/06/55/994260655.db2.gz FAIQGDSLPPBSPH-ZIAGYGMSSA-N -1 2 373.434 1.928 20 30 FDEDLM CNC(=O)C[C@H]1SC(=Nc2ccccc2)N([C@@H]2CC=C(C(=O)[O-])C2)C1=O ZINC001598637140 994260668 /nfs/dbraw/zinc/26/06/68/994260668.db2.gz FAIQGDSLPPBSPH-ZIAGYGMSSA-N -1 2 373.434 1.928 20 30 FDEDLM CNC(=O)CC1SC(=Nc2ccccc2)N(C/C=C(\C)C(=O)[O-])C1=O ZINC001598638079 994271900 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FDEDLM C=CCn1c(=O)c2ccc(C(=O)NCCCNC(=O)[O-])cc2[nH]c1=S ZINC000738503026 602406217 /nfs/dbraw/zinc/40/62/17/602406217.db2.gz LMGAHYXKRYTTEL-UHFFFAOYSA-N -1 2 362.411 1.259 20 30 FDEDLM CC(C)Oc1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)cc1C#N ZINC000827058292 605009827 /nfs/dbraw/zinc/00/98/27/605009827.db2.gz ANINHQBJAWRBFZ-UHFFFAOYSA-N -1 2 364.383 1.427 20 30 FDEDLM N#Cc1ccc(S(=O)(=O)Nc2cnc3c(c2)C[C@@H](NC(=O)[O-])CC3)cn1 ZINC000833977807 606078936 /nfs/dbraw/zinc/07/89/36/606078936.db2.gz ZACRZLDNOCFZGZ-NSHDSACASA-N -1 2 373.394 1.274 20 30 FDEDLM CC(N=Nc1nc(-c2ccncc2)no1)C1=S=C(c2nn[n-]n2)C=C1 ZINC000823962282 608094837 /nfs/dbraw/zinc/09/48/37/608094837.db2.gz IVKGHJNMTKHVNY-UHFFFAOYSA-N -1 2 353.371 1.129 20 30 FDEDLM Cn1ncc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c1C#N ZINC001193975434 969943552 /nfs/dbraw/zinc/94/35/52/969943552.db2.gz WEMBNJJWYPWWCS-UHFFFAOYSA-N -1 2 358.738 1.583 20 30 FDEDLM C=CCCC[C@H](NC(=O)c1ccc(CNC(=O)C(F)(F)F)o1)C(=O)[O-] ZINC001588792624 984211374 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373.434 1.808 20 30 FDEDLM CCCNc1ccc(C#N)cc1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000829519734 600685547 /nfs/dbraw/zinc/68/55/47/600685547.db2.gz PTDCUGRXSKZMKR-UHFFFAOYSA-N -1 2 363.399 1.462 20 30 FDEDLM C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](C)[C@@H](C(=O)[O-])C3)cc2[nH]c1=S ZINC000825711110 601757605 /nfs/dbraw/zinc/75/76/05/601757605.db2.gz PEDGAPNIVKGAKM-GWCFXTLKSA-N -1 2 373.434 1.664 20 30 FDEDLM N#Cc1cc(F)ccc1CN1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001605591839 973889292 /nfs/dbraw/zinc/88/92/92/973889292.db2.gz CGVYVQZZOUVJEE-CHWSQXEVSA-N -1 2 373.306 1.793 20 30 FDEDLM Cc1c(Cl)cc(S(=O)(=O)Nc2cnn(CC#N)c2)cc1C(=O)[O-] ZINC000794860140 974415508 /nfs/dbraw/zinc/41/55/08/974415508.db2.gz FQYDZZXEYDVALT-UHFFFAOYSA-N -1 2 354.775 1.868 20 30 FDEDLM C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccn2)c1 ZINC000736105878 600576224 /nfs/dbraw/zinc/57/62/24/600576224.db2.gz NIHGZCXVTYHGPQ-UHFFFAOYSA-N -1 2 361.379 1.496 20 30 FDEDLM COC(=O)c1cc(S(=O)(=O)Nc2ncc(C#N)s2)c(C(=O)[O-])s1 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