Mrv1652306231722462D          

 23 25  0  0  0  0            999 V2000
    1.5909   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.4358    0.0000 C   0  0  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
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13678

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(OCCN1CCCCC1)C1(CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2

> <INCHI_KEY>
MNSQDVCVWNXBFQ-UHFFFAOYSA-N

> <FORMULA>
C20H35NO2

> <MOLECULAR_WEIGHT>
321.505

> <EXACT_MASS>
321.266779371

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18521333822486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl [1,1'-bi(cyclohexane)]-1-carboxylate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.062643369000001

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.177465966356634

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
94.42749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihexyverine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihexyverine

> <SYNONYMS>
Dihexyverine

$$$$