Mrv2104 09152313312D          

 12 12  0  0  0  0            999 V2000
   19.2616  -16.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8329  -16.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5603  -12.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2703  -13.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8415  -13.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2673  -14.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8386  -14.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5485  -15.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5572  -13.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -15.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9863  -13.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8443  -12.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000990

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

> <INCHI_KEY>
WKZWTZTZWGWEGE-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012867759920051685

> <JCHEM_AVERAGE_POLARIZABILITY>
19.680648635799805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <JCHEM_LOGP>
1.1573275709999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138001665059905

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72647686245353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2077045612970774

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.750899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
limonene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$