smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(N[C@H]2c3c4ccc5cccc6ccc(cc3[C@@H](O)[C@H](O)[C@H]2O)c4c65)nc2c1ncn2[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@@H](CO)O1 ZINC000077319892 553665194 /nfs/dbraw/zinc/66/51/94/553665194.db2.gz HWBATIDYGVVRFW-ZFODDYTKSA-N -2 0 649.553 1.697 10 5 in-vitro KDBERL