1576
  Mrv0541 02231215342D          

 10 10  0  0  1  0            999 V2000
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3051

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

> <INCHI_KEY>
KWTSXDURSIMDCE-QMMMGPOBSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.080575367482364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-phenylpropan-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphetamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3051

> <NAME>
Dextroamphetamine

> <CAS>
51-64-9

> <SYNONYMS>
(+)-(S)-amphetamine; (+)-alpha-Methylphenethylamine; (+)-alpha-Methylphenylethylamine; (+)-Amphetamine; (AlphaS)-alpha-methylbenzeneethanamine; (S)-(+)-Amphetamine; (S)-(+)-beta-Phenylisopropylamine; (S)-1-Phenyl-2-aminopropane; (S)-1-Phenyl-2-propylamine; (S)-alpha-Methylbenzeneethanamine; (S)-amphetamine; Attentin; D-Amphetamine; Dexamphetamine; Dexedrine; ProCentra; Zenzedi

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Dopamine Agent; Adrenergic Agent; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

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