Mrv0541 09211104552D          

 39 40  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -3.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2919

> <SMILES>
CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

> <INCHI_KEY>
InChIKey=YXKTVDFXDRQTKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.142965752772753

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N

> <JCHEM_IUPAC>
benzyl(methyl)(1-phenylpropan-2-yl)amine

> <JCHEM_LOGP>
4.34435193

> <JCHEM_MASS>
239.3553

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.38710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_TRADITIONAL_IUPAC>
benzphetamine

$$$$