242
  -OEChem-10051723543D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3933   -1.1289    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3932    1.1290   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    2.1646    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.1648   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    2.1484    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -2.1483   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.0000   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  CHG  1   1  -1
M  END
> <DATABASE_ID>
DBMET01436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-]C(=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)/p-1

> <INCHI_KEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-M

> <FORMULA>
C7H5O2

> <MOLECULAR_WEIGHT>
121.116

> <EXACT_MASS>
121.029502981

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.5250802551722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoate

> <JCHEM_VEBER_RULE>
0

$$$$