smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])C2CCOCC2)o1 ZINC000668308555 939862094 /nfs/dbraw/zinc/86/20/94/939862094.db2.gz DPQMKUSIGQCEGY-CYBMUJFWSA-N -2 1 388.442 0.966 20 0 GCADML CC(C)Cn1cnc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nnn[n-]3)nc2)c1 ZINC000824281119 946645018 /nfs/dbraw/zinc/64/50/18/946645018.db2.gz ZOWVMJBVUFAQTB-UHFFFAOYSA-N -2 1 376.402 0.233 20 0 GCADML CC(C)Cn1cnc(S(=O)(=O)[N-]C(=O)c2ccc(-c3nn[n-]n3)nc2)c1 ZINC000824281119 946645022 /nfs/dbraw/zinc/64/50/22/946645022.db2.gz ZOWVMJBVUFAQTB-UHFFFAOYSA-N -2 1 376.402 0.233 20 0 GCADML O=C([O-])c1cnc(C(=O)N[C@@H](c2nn[n-]n2)c2ccc(Cl)c(F)c2)cn1 ZINC001595268202 949786039 /nfs/dbraw/zinc/78/60/39/949786039.db2.gz SROZCFKKSBEKHA-LLVKDONJSA-N -2 1 377.723 1.000 20 0 GCADML O=C([O-])[C@@H]1COCCN1C(=O)c1ccc(I)c([O-])c1 ZINC000236451795 949908419 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376.369 0.396 20 0 GCADML Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)Nc2cc[nH]n2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000438375942 1195212366 /nfs/dbraw/zinc/21/23/66/1195212366.db2.gz UCBLHQKQFVNLKS-SNVBAGLBSA-N -2 1 399.411 1.251 20 0 GCADML NC(=O)c1cc(Cl)cc(S(=O)(=O)[N-]c2ccc(-n3nn[n-]c3=O)cc2)c1 ZINC000443405849 1196045058 /nfs/dbraw/zinc/04/50/58/1196045058.db2.gz KRZUTEIGJQCTOE-UHFFFAOYSA-N -2 1 394.800 0.921 20 0 GCADML O=C(NCC(F)F)[C@@]12C[C@@H]1CCN2C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC001271397027 1196350563 /nfs/dbraw/zinc/35/05/63/1196350563.db2.gz QBOBGZURUOBYQQ-VXJOIVPMSA-N -2 1 390.364 0.625 20 0 GCADML O=C(NCC(F)F)[C@H]1CC12CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])C2 ZINC001271397264 1196352474 /nfs/dbraw/zinc/35/24/74/1196352474.db2.gz VSIZHOLVBASANK-SNVBAGLBSA-N -2 1 390.364 0.482 20 0 GCADML CC(C)(C)CC[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)C(=O)[O-] ZINC000449146700 1196857421 /nfs/dbraw/zinc/85/74/21/1196857421.db2.gz OEXWMKRHRFPBEU-VIFPVBQESA-N -2 1 389.430 0.053 20 0 GCADML 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