Mrv2104 03292315002D          

 11 12  0  0  0  0            999 V2000
   -0.1189    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5955    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5955   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8333   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002859

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/s2

> <INCHI_KEY>
DTGKSKDOIYIVQL-IUNFSSIHNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6418866132696337e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.476240744666896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_LOGP>
1.9894578843333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.60482336496175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7846502601657299

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.314299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-borneol

> <JCHEM_VEBER_RULE>
1

$$$$