007
  Mrv0541 02231217462D          

 13 14  0  0  0  0            999 V2000
    0.9648    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04577

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2

> <INCHI_KEY>
SJWOFBVBNFLWLP-UHFFFAOYSA-N

> <FORMULA>
C12H17N

> <MOLECULAR_WEIGHT>
175.2701

> <EXACT_MASS>
175.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9966587770696839

> <JCHEM_AVERAGE_POLARIZABILITY>
21.01162349248377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclopentyl)methanamine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.556060560666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474641042480666

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.555900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-phenylcyclopentyl)methylamine

> <SYNONYMS>
1-(1-phenylcyclopentyl)methanamine; 1-Phenylcyclopentanemethylamine; C-(1-Phenyl-cyclopentyl)-methylamine

$$$$