Mrv1652309272007412D 8 8 0 0 0 0 999 V2000 -1.8971 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > <DATABASE_ID> LMDB00401 > <DATABASE_NAME> LMDB > <SMILES> OC1=CC=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H > <INCHI_KEY> QIGBRXMKCJKVMJ-UHFFFAOYSA-N > <FORMULA> C6H6O2 > <MOLECULAR_WEIGHT> 110.1106 > <EXACT_MASS> 110.036779436 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 14 > <JCHEM_AVERAGE_POLARIZABILITY> 10.751706760439284 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> benzene-1,4-diol > <ALOGPS_LOGP> 0.71 > <JCHEM_LOGP> 1.3661151726666665 > <ALOGPS_LOGS> -0.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.553013032476033 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.676283592749463 > <JCHEM_PKA_STRONGEST_BASIC> -5.887165947200477 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 30.0198 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.55e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> α-hydroquinone > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00401 > <GENERIC_NAME> Hydroquinone $$$$