Mrv0541 04191212102D          

 10 10  0  0  0  0            999 V2000
   -0.1480    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2706

> <DATABASE_NAME>
t3db

> <SMILES>
CC(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

> <INCHI_KEY>
KWTSXDURSIMDCE-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.174738885675872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adderall

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2706

> <NAME>
Amphetamine

> <CAS>
300-62-9

> <SYNONYMS>
(+/-)-Benzedrine; (+/-)-beta-Phenylisopropylamine; (+/-)-Desoxynorephedrine; 1-Methyl-2-phenylethylamine; 1-Phenyl-2-aminopropane; 1-Phenylpropan-2-amin; 3-Methoxyamphetamine; alpha-Methylbenzeneethaneamine; alpha-Methylphenylethylamine; Amfetamine; Amfetaminum; Amphetamin; Amphetamine Sulfate; beta-Aminopropylbenzene; beta-Phenyl-isopropylamine; beta-Phenylisopropylamin; beta-Phenylisopropylamine; Desoxynorephedrine; Dl-1-Phenyl-2-aminopropane; DL-alpha-Methylphenethylamine; Dl-Amphetamine; Dl-Benzedrine; Fenylo-izopropylaminyl; m-Methoxyamphetamine; Methamphetamine HCL; [1-(3-Methoxyphenyl)-2-propyl]amine; α-methylbenzeneethaneamine; α-methylphenethylamine; β-aminopropylbenzene; β-phenylisopropylamine

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

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