338
  -OEChem-04221913463D

 16 16  0     0  0  0  0  0  0999 V2000
    0.2626   -2.1794   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.3945   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.6561    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.2094    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -0.9983   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.4075    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -1.0077   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.3979    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    0.1904    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    0.2418    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.3632    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.9410   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    2.3304    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.1831    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -2.9057   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    1.4077   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <INCHI_KEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.122

> <EXACT_MASS>
138.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.814587378025518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol O-(β-D-glucuronide)

> <JCHEM_VEBER_RULE>
0

$$$$