smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)[N@@H+](Cc3cc(OC)ccc3O)C2)cc1 ZINC000102081258 554875809 /nfs/dbraw/zinc/87/58/09/554875809.db2.gz STGSYTGVMCEKRA-JBZQRYMCSA-N 2 1 591.818 5.114 10 10 KKCEMP