Mrv1909 02102003562D          

 12 13  0  0  0  0            999 V2000
    1.0717   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  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  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  2  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07661

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C(O)=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H

> <INCHI_KEY>
FZZQNEVOYIYFPF-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.1693

> <EXACT_MASS>
160.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0052211114829239565

> <JCHEM_AVERAGE_POLARIZABILITY>
16.451910803095032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,6-diol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085826309430587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441444960819807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.498033345333239

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.46999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-Naphthalenediol

> <SYNONYMS>
1,6-dihydroxynaphthalene; 2,5-dihydroxynaphthalene; 2,5-naphthalenediol; 6-hydroxy-1-naphthol; Naphthalene-1,6-diol

$$$$