Mrv0541 02241203462D          

 10 10  0  0  1  0            999 V2000
   17.7058  -12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308  -14.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0558  -14.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8183  -13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4683  -13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308  -12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4683  -11.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2933  -11.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0558  -12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7058  -11.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040656

> <DATABASE_NAME>
chemdb

> <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-/m1/s1

> <INCHI_KEY>
KWTSXDURSIMDCE-MRVPVSSYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.176159236351115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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>
(-)-amphetamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(R)-Amphetamine

> <CAS>
156-34-3

$$$$