Mrv0541 09211104392D          

 26 26  0  0  0  0            999 V2000
   -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
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.0913    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
    2.1434   -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
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    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
  2  4  1  0  0  0  0
  2  5  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2709

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3

> <INCHI_KEY>
InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.84183964961808

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-amine

> <JCHEM_LOGP>
2.0848271499999997

> <JCHEM_MASS>
149.2328

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.34340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_TRADITIONAL_IUPAC>
phentermine

$$$$