135
  -OEChem-02282017163D

 16 16  0     0  0  0  0  0  0999 V2000
    3.4587   -0.0255   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1936   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.0736   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.0354    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.2330    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.1828    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.0057    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2034    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0566    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1383    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.1523   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.1552    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.8900   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.1683   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.122

> <EXACT_MASS>
138.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997197558271697

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939727468110942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.3272634023333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.67428543984855

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.379964053135935

> <JCHEM_PKA_STRONGEST_BASIC>
-6.063011046171022

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$