7814
  -OEChem-06271815323D

 16 16  0     0  0  0  0  0  0999 V2000
    2.8052    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    0.0000    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8755   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.8755   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.8755   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.8755   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

> <INCHI_KEY>
CBCKQZAAMUWICA-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.144

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.718650754952765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diamine

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.3153939079999999

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.456214752042171

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
35.458800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-phenylenediamine

> <JCHEM_VEBER_RULE>
0

$$$$