11X
  Mrv0541 02241213022D          

 14 15  0  0  0  0            999 V2000
   -1.5900    2.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06851

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

> <INCHI_KEY>
BJXLHKJBRORJJJ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2

> <MOLECULAR_WEIGHT>
184.2371

> <EXACT_MASS>
184.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006804873165557283

> <JCHEM_AVERAGE_POLARIZABILITY>
20.728348065288703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(pyridin-3-yl)methyl]aniline

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9528246336666668

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8627056604670535

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
58.70750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(pyridin-3-ylmethyl)aniline

$$$$