335
  -OEChem-10261720103D

 16 16  0     0  0  0  0  0  0999 V2000
    1.6857   -1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.6532   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.3405    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.3654    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    2.5054    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.0651    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.0638   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4308   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -2.4493    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.831786386924053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylphenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37449852812061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462420484988653

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-cresol

> <JCHEM_VEBER_RULE>
1

$$$$