smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000217595918 571601850 /nfs/dbraw/zinc/60/18/50/571601850.db2.gz IAIXAIAYQAHPPU-XUTUTRJZSA-N 1 0 512.075 4.208 50 70 KIIARO