Camphene metabolite 2
  Mrv2104 06222104252D          

 12 13  0  0  0  0            999 V2000
    0.3893   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1037   -2.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.6076    0.0000 O   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
  2  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000957

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CCC(C2)[C@@]1(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-9(2)7-3-4-8(5-7)10(9,12)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8?,10-/s2

> <INCHI_KEY>
AVCGLLALGWYORY-UVCZRQPANA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.995615852063807e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.22739446812385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0010311959999996

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.244488146403016

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40531771679107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.082676192791503

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.9441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$