D1N
  Mrv0541 02241213322D          

 12 13  0  0  0  0            999 V2000
   -0.9076   -1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07610

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C=CC=CC2=C1O

> <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>
InChIKey=NXPPAOGUKPJVDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.401054634685195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2-diol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
160.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48981457507725

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.039398871788492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.308095120997241

> <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>
naphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHALENE-1,2-DIOL

$$$$