1550
  Mrv0541 02231215332D          

 14 14  0  0  1  0            999 V2000
    3.0788    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01550

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=CC=C1)NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

> <INCHI_KEY>
IQUFSXIQAFPIMR-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.2688

> <EXACT_MASS>
188.131348522

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8838921457629311

> <JCHEM_AVERAGE_POLARIZABILITY>
22.036433201168144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-phenylpropan-2-yl)amino]propanenitrile

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.0097757866666663

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.881537675753346

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
58.24310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01550

> <DRUG_GROUPS>
experimental; illicit; withdrawn

> <GENERIC_NAME>
Fenproporex

> <SYNONYMS>
Femproporex; Fenproporex; Fenproporexum

> <INTERNATIONAL_BRANDS>
Desobesi-M; Feprorex; Lipenan; Salcal

$$$$