243
  -OEChem-08161916473D

 15 15  0     0  0  0  0  0  0999 V2000
    2.3067   -1.1843    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.0837   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.2278    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.1878   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    1.2003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.2153   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.0629   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1900    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.1407   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.1298    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -2.1661   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.1536    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHI_KEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.123

> <EXACT_MASS>
122.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.97308273996681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.3142

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$