1018
  -OEChem-07262214413D

 14 14  0     0  0  0  0  0  0999 V2000
    2.2636   -1.1725    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.0948   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.0558    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.2417    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.1632    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.0811   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.2079   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    0.0774   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    2.2109    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    2.0700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.1663   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -2.2020   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.1457    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

> <INCHI_KEY>
SIOXPEMLGUPBBT-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.111

> <EXACT_MASS>
123.032028405

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9878411964708829

> <JCHEM_AVERAGE_POLARIZABILITY>
11.382513070619702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.6513314798278669

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9979485822657972

> <JCHEM_PKA_STRONGEST_BASIC>
5.517960982029459

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
30.7853

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
0

$$$$