smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000004474583 552461671 /nfs/dbraw/zinc/46/16/71/552461671.db2.gz XPYGGHVSFMUHLH-UUSULHAXSA-N -1 1 524.586 6.790 30 30 in-man KKECMM