Mrv1718009221814492D          

 24 25  0  0  0  0            999 V2000
    2.1434   -1.3884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.8634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13237

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

> <INCHI_KEY>
HQVZOORKDNCGCK-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2O

> <MOLECULAR_WEIGHT>
365.34

> <EXACT_MASS>
364.1360709

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94091191393296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.990823690999999

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.283095514309004

> <JCHEM_PKA_STRONGEST_BASIC>
-5.465709920594763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofoctol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clofoctol

> <SYNONYMS>
Clofoctol; Clofoctolum; Octofene

$$$$