Mrv0541 02231217362D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  3  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB04325

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1

> <INCHI_KEY>
InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.689745972356405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.096974389

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H12N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-aminium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
1.3876754570000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
122.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.791742642861854

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
50.579200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenylethylamine

$$$$