smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)c1c(=O)cc([O-])c2c([O-])c3c(cc([O-])c(O)c3CC=C(C)C)oc1-2 ZINC000013411975 209164624 /nfs/dbraw/zinc/16/46/24/209164624.db2.gz FUEJTEBWTNXAPG-UHFFFAOYSA-N -3 3 396.439 4.741 10 30 in-vitro GJEEHL C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c3c(cc([O-])c4c3C=CC(C)(C)O4)oc1-2 ZINC000013412021 518682010 /nfs/dbraw/zinc/68/20/10/518682010.db2.gz LGKVKWVNUSOTKD-UHFFFAOYSA-N -2 3 394.423 4.711 10 30 biogenic GJEEHL C=CC(C)(C)c1c2oc3cc([O-])c4c(c3c([O-])c-2c([O-])cc1=O)C=CC(C)(C)O4 ZINC000013412021 518682016 /nfs/dbraw/zinc/68/20/16/518682016.db2.gz LGKVKWVNUSOTKD-UHFFFAOYSA-N -3 3 394.423 4.711 10 30 biogenic GJEEHL C=CC(C)(C)c1c([O-])c2c([O-])c3cc(O)c([O-])c(CC=C(C)C)c3oc-2cc1=O ZINC000013412042 206247417 /nfs/dbraw/zinc/24/74/17/206247417.db2.gz LVKPSBFBKBJJOB-UHFFFAOYSA-N -3 3 396.439 4.741 10 30 biogenic,in-vivo GJEEHL