6115
  -OEChem-08061913343D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.4046    0.0000    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.0002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.2079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.2080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.2078    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    2.1558   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -2.1561   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.1486    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -2.1482    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    0.0004    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.8755   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    0.8756   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <INCHI_KEY>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630322043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.641818038580084

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.758399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$