smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000009933356 553317171 /nfs/dbraw/zinc/31/71/71/553317171.db2.gz DKUKZQCYTNFTAJ-VCHYOVAHSA-N -2 1 510.524 2.807 50 30 KFEAML CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985287 553886155 /nfs/dbraw/zinc/88/61/55/553886155.db2.gz SPTPNMDQNSACHD-UHFFFAOYSA-N -2 1 507.572 2.972 50 30 KFEAML CN(CCO)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000254010555 1059753753 /nfs/dbraw/zinc/75/37/53/1059753753.db2.gz JLJROIXJDZGXLO-UHFFFAOYSA-N -2 1 513.532 2.968 50 30 KFEAML COc1ccc(C(=O)NCCC(=O)[O-])cc1N=C(C)C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726341 1059475313 /nfs/dbraw/zinc/47/53/13/1059475313.db2.gz BEGYRXYJPSNDNT-BCMZQPROSA-N -2 1 564.547 2.894 50 30 KFEAML COc1ccc(C(=O)NCC(=O)[O-])cc1N=C(C)C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000824726372 1059475559 /nfs/dbraw/zinc/47/55/59/1059475559.db2.gz VHIFELBUIHEFCN-XGOYUMGASA-N -2 1 550.520 2.504 50 30 KFEAML CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[nH]n3)C1=O)O2 ZINC000828237930 1059554603 /nfs/dbraw/zinc/55/46/03/1059554603.db2.gz DNXFFNAFKVPFIS-CTSWPSOHSA-N -2 1 501.499 2.785 50 30 KFEAML