DPK
  Mrv0541 02231217502D          

 15 15  0  0  0  0            999 V2000
   -2.8256   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -0.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04677

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CC1=CC=CC=C1)N(C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1

> <INCHI_KEY>
BVYBGDRWIWQPOV-GFCCVEGCSA-N

> <FORMULA>
C13H19N

> <MOLECULAR_WEIGHT>
189.2967

> <EXACT_MASS>
189.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934260349375799

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73072457594005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3511286360000003

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.17930814578297

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
62.93720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE

$$$$