Mrv1718007031816032D          

 12 11  0  0  0  0            999 V2000
    2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02122

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCO)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

> <INCHI_KEY>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

> <FORMULA>
C10H22O2

> <MOLECULAR_WEIGHT>
174.2805

> <EXACT_MASS>
174.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.731143828715183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloctane-1,7-diol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.686520113666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768510898326

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798187390325

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1613571050759623

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.472199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycitronellol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02122

> <NAME>
7-hydroxycitronellol

> <UNII>
R0B4U2I48W

$$$$