Mrv2104 06072104282D          

 11 11  0  0  0  0            999 V2000
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  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
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    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
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000964

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CCCC(=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,7,11H,4,6H2,1-3H3

> <INCHI_KEY>
RVGIOKDRILNWNO-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.782037711459814e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.354815786827547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylcyclohexa-1,3-dien-1-yl)propan-2-ol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.8466717563333335

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.569006634398487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2377164981141016

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylcyclohexa-1,3-dien-1-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$