1506
  Mrv0541 02231215322D          

 13 14  0  0  0  0            999 V2000
    2.1615    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.2375    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
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01506

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CCCCC1)C1=CC=CC=C1

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

> <INCHI_KEY>
RGZGRPPQZUQUCR-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>
0.9985513336209614

> <JCHEM_AVERAGE_POLARIZABILITY>
20.692864029695073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylcyclohexan-1-amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.822053497333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.838402014995161

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.43520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01506

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Phenylcyclohexylamine

$$$$