AED
  Mrv0541 02241213222D          

 16 17  0  0  0  0            999 V2000
   -0.8034   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07345

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC=C(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2

> <INCHI_KEY>
DOCCSEDGBYCYLS-UHFFFAOYSA-N

> <FORMULA>
C14H21NO

> <MOLECULAR_WEIGHT>
219.3226

> <EXACT_MASS>
219.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980247906685582

> <JCHEM_AVERAGE_POLARIZABILITY>
26.341948116911187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2-cyclohexylphenol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.9012850733052487

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768760053719905

> <JCHEM_PKA_STRONGEST_BASIC>
9.761871379225692

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
67.4589

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethyl)-2-cyclohexylphenol

$$$$