31862
  -OEChem-10051719363D

 30 31  0     0  0  0  0  0  0999 V2000
    0.9196   -0.6255    1.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.1088    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.2633    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.0740   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.1722    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.1586   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.2140   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.0239    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.2066   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.1780    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    1.2836   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.1009   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.1299   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    1.9547    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.7282   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -0.7459   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.0906   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.8489    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    2.1681    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.7952   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.6427    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.6259   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543    0.1200   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -1.5643    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.0357    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    2.1364   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -2.1478    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    2.2419   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -1.9989    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.1900   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  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
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGZGRPPQZUQUCR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$