smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@@H]1[C@H]2[C@@H]3CC[N+]2(C)C[C@H]1O3 238768779 717163209 /nfs/dbraw/zinc/16/32/09/717163209.db2.gz VDVAUEWYIFYHTB-QJIJMEBASA-N 2 1 169.248 -0.426 1 5 ABBFMP