DIN
  Mrv0541 02241213342D          

 12 13  0  0  0  0            999 V2000
    0.0674    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  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>
InChIKey=FZZQNEVOYIYFPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45191080309504

> <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-1,6-diol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
160.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085826309430587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441444960819807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.498033345333238

> <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>
1,6-naphthalenediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-DIHYDROXY NAPHTHALENE

$$$$