3-Carene-9-ol
  Mrv2104 06072104282D          

 11 12  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000966

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC[C@@H]2[C@H](C1)C2(C)CO

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7-3-4-8-9(5-7)10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9+,10?/s2

> <INCHI_KEY>
YPFHKSCCUJXMAG-ZBTBKQCYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.867598350697894e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.184773674250184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-en-7-yl]methanol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.520890289666667

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.17100623736376

> <JCHEM_PKA_STRONGEST_BASIC>
-1.411801871777091

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-en-7-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$