68463
  -OEChem-02092022563D

 20 21  0     0  0  0  0  0  0999 V2000
    2.2206    2.0544    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.3522    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    0.5022   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.7728   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    1.5367   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.8770    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.0732   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    1.2492   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.2674   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.1421    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    2.5807   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -2.9181    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0680   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.3992    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    2.0381    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.4837    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07661

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZZQNEVOYIYFPF-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$