Mrv1652306031607012D          

 19 20  0  0  0  0            999 V2000
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  3  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043534

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3

> <INCHI_KEY>
NFHVTCJKAHYEQN-UHFFFAOYSA-N

> <FORMULA>
C17H18N2

> <MOLECULAR_WEIGHT>
250.345

> <EXACT_MASS>
250.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033900712033176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-2-[(1-phenylpropan-2-yl)amino]acetonitrile

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.7091924553333326

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.925003228027514

> <JCHEM_PKA_STRONGEST_BASIC>
5.167665407400708

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
77.90160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphetaminil

> <JCHEM_VEBER_RULE>
1

> <NAME>
amfetaminil

> <CAS>
17590-01-1

$$$$