1620
  Mrv1909 07261921542D          

 17 18  0  0  1  0            999 V2000
    2.3649    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  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 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02635

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3

> <INCHI_KEY>
GDCVFNAQLOMGMS-UHFFFAOYSA-N

> <FORMULA>
C15H18N2

> <MOLECULAR_WEIGHT>
226.323

> <EXACT_MASS>
226.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.455740307992006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.597858301333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.177134558123326

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
70.75080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02635

> <NAME>
N-desmethylpheniramine

$$$$