Mrv2304 09082322152D          

 30 32  0  0  1  0            999 V2000
    3.8072    8.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    7.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    4.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    3.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    3.0126    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18076

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(C)(C)C1=CC(OC)=C([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22+/m0/s1

> <INCHI_KEY>
CFMRIVODIXTERW-BDTNDASRSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001877460491051645

> <JCHEM_AVERAGE_POLARIZABILITY>
50.613889740537445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <JCHEM_LOGP>
6.394270423

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.148779011460073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.733724060387364

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
125.73789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB18076

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Onternabez

> <SYNONYMS>
[(1S,2S,5S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol

$$$$