5922
  -OEChem-07282215063D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.3048   -1.1851   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.0829    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.0208   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2226   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.1821    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.1417   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1553    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.0623    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    2.1921   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.1427    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    2.0398   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.0764    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.1546   -0.0010 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  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
TWBYWOBDOCUKOW-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>
-0.9346274030900512

> <JCHEM_AVERAGE_POLARIZABILITY>
11.286762629868129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.15446222091268916

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.732221977879659

> <JCHEM_PKA_STRONGEST_BASIC>
2.3463604455988625

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{difluoro[6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}quinoline

> <JCHEM_VEBER_RULE>
0

$$$$