1620
  Mrv1909 07261921592D          

 16 17  0  0  1  0            999 V2000
    2.3653    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02636

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2/c15-10-9-13(12-6-2-1-3-7-12)14-8-4-5-11-16-14/h1-8,11,13H,9-10,15H2

> <INCHI_KEY>
QKPGFEJOOCZPPH-UHFFFAOYSA-N

> <FORMULA>
C14H16N2

> <MOLECULAR_WEIGHT>
212.296

> <EXACT_MASS>
212.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.387636452949124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-3-(pyridin-2-yl)propan-1-amine

> <JCHEM_LOGP>
2.165277907666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.025830559370892

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
65.97620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02636

> <NAME>
N-didesmethylpheniramine

$$$$