440294
  -OEChem-10051721173D

 22 23  0     1  0  0  0  0  0999 V2000
    1.4453   -2.1980    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.1061   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.8934    0.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030    0.1033    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2725   -0.4769    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    0.8967    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    1.5323    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.8990    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.4163    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    1.3038   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.0006   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3561   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9318    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.0679    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    2.2917    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    2.9432    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -2.4788    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    2.3586   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.7363   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.6769   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.4257    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.0400   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C=CC2=C(C=CC=C2)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

> <INCHI_KEY>
QPUHWUSUBHNZCG-VHSXEESVSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.490941512827822e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.88856925105043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9964711513333333

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72139267788548

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.200535653234658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.368156516883652

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
47.37980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$