Mrv1909 02112005242D          

 12 13  0  0  0  0            999 V2000
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  9 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07610

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(O)C2=CC=CC=C2C=C1

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

> <INCHI_KEY>
NXPPAOGUKPJVDI-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>
-0.009055527954039803

> <JCHEM_AVERAGE_POLARIZABILITY>
16.401054634685195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2-diol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489814575077249

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.039398871788492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3080951209972405

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dihydroxynaphthalene

> <SYNONYMS>
1,2-Naphthalenediol; 1,2-naphthohydroquinone; beta-Naphthohydroquinone; Naphthalene-1,2-diol; β-naphthohydroquinone

$$$$