161284
  -OEChem-07261917593D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.1355   -0.6827    1.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    3.8797    0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    0.6638   -0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3702    2.0696   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.2029   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -0.4007   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    2.5499   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.6401   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    0.6455    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.9728   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.0613   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.2242    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -1.9407   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6292    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -1.6280    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -2.2802    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7966   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    2.0649    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    2.7913   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.8748    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    2.5820   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.9817   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    1.2898    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.7012   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.7262   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.5561    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    4.2092   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    4.5368   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -2.4293   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.9582    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.8565    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -3.0317    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$