Mrv0541 04191212152D          

 18 19  0  0  0  0            999 V2000
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    4.5652   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1311   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -3.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1311   -5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -3.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -4.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4196   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00865

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](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/t15-/m0/s1

> <INCHI_KEY>
YXKTVDFXDRQTKV-HNNXBMFYSA-N

> <FORMULA>
C17H21N

> <MOLECULAR_WEIGHT>
239.3553

> <EXACT_MASS>
239.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980957811791416

> <JCHEM_AVERAGE_POLARIZABILITY>
29.02921849827269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.34435193

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.719455366577789

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.38710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00865

> <SECONDARY_ACCESSION_NUMBERS>
APRD00759

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Benzphetamine

> <SYNONYMS>
(+)-benzphetamine; (+)-N-benzyl-N,α-dimethylphenethylamine; (+)-N,α-dimethyl-N-(phenylmethyl)-benzeneethanamine; (S)-(+)-benzphetamine; (S)-(+)-N-benzyl-N,α-dimethylphenethylamine; (S)-benzphetamine; (αS)-N,α-dimethylphenethylamine; Benzaphetamine; Benzfetamina; Benzfetamine; Benzfetaminum; Benzphetamine; Benzylamphetamine; d-N-methyl-N-benzyl-β-phenylisopropylamine; N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine

> <PRODUCTS>
Benzphetamine; Benzphetamine Hydrochloride; Didrex; Recede; Regimex

> <SALTS>
Benzphetamine hydrochloride

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