Mrv0541 02231217392D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB04410

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1

> <INCHI_KEY>
InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73660692145393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.112624453

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H14N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropan-1-aminium

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
1.8322441219999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
136.2142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.045717282737854

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
55.18020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phenylpropylamine

$$$$