Mrv1652306242018332D          

 13 14  0  0  1  0            999 V2000
   -0.6794    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9653   -0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB006159

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12C[C@]([H])(C1(C)C)[C@@](C)(O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1

> <INCHI_KEY>
YYWZKGZIIKPPJZ-XKSSXDPKSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.54142076372847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8920337026666663

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.910056466366573

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6511413016112612

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.554399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006159

> <GENERIC_NAME>
Citric acid

$$$$