smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)CN1CCN(C(=O)c2sccc2S(=O)(=O)[N-]c2cnn(C)c2)CC1 ZINC000728530672 1067678431 /nfs/dbraw/zinc/67/84/31/1067678431.db2.gz MHHMPQAUOCEDCW-UHFFFAOYSA-N -1 0 450.546 -0.210 20 30 JBEDRM C#CCNC(=O)CN1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4nnn([O-])c4c3)c2)CC1 ZINC000728608522 1067690675 /nfs/dbraw/zinc/69/06/75/1067690675.db2.gz FIXMAHGVGRETDG-UHFFFAOYSA-N -1 0 497.537 -0.023 20 30 JBEDRM C#CCN(C(=O)CSc1n[n-]c2nc(NCC)nc(=NCC)n21)[C@@H]1CCS(=O)(=O)C1 ZINC000729335101 1067748926 /nfs/dbraw/zinc/74/89/26/1067748926.db2.gz HWNJHFGWPOQRPL-GFCCVEGCSA-N -1 0 452.566 -0.454 20 30 JBEDRM C#CCN(C(=O)CSc1n[n-]c2nc(NCC)nc(=NCC)n21)[C@H]1CCS(=O)(=O)C1 ZINC000729335102 1067748862 /nfs/dbraw/zinc/74/88/62/1067748862.db2.gz HWNJHFGWPOQRPL-LBPRGKRZSA-N -1 0 452.566 -0.454 20 30 JBEDRM Cn1[n-]c(Br)c2c(=NCCNC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)ncnc1-2 ZINC000729458601 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