Mrv1652301271701282D          

 23 25  0  0  0  0            999 V2000
   -1.0540    0.1444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4155   -0.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3814    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6951   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    1.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  1 10  1  1  0  0  0
 11 15  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
  5 23  1  6  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06512

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@](C)(C1(C)C)[C@@](C2)(OCCN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1

> <INCHI_KEY>
QOBGWWQAMAPULA-RLLQIKCJSA-N

> <FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.474

> <EXACT_MASS>
301.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.463945436577234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl]oxy}ethyl)amine

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.299470741333334

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867143947975286

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
92.58680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deramciclane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06512

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Deramciclane

> <SYNONYMS>
Deramciclane

$$$$