Mrv1572004221603142D          

 21 22  0  0  0  0            999 V2000
    4.3304    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9475    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7796   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521    0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888    2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13488

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

> <INCHI_KEY>
FYJJXENSONZJRG-UHFFFAOYSA-N

> <FORMULA>
C19H31NO

> <MOLECULAR_WEIGHT>
289.463

> <EXACT_MASS>
289.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87942984386172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.383895929

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.457462682242033

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
90.76939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bencyclane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bencyclane

> <SYNONYMS>
3-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamin; Benciclano; Bencyclane; Bencyclanum

> <SALTS>
Bencyclane fumarate

$$$$