Mrv2104 10032322322D          

 12 11  0  0  0  0            999 V2000
   11.2202   -9.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303   -8.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0404   -7.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3495   -9.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -8.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724   -9.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874   -8.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2010   -9.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4841   -7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7660   -7.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1961   -8.6361    0.0000 C   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
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003087

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CO)=C\CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6-

> <INCHI_KEY>
NSMIMJYEKVSYMT-TWGQIWQCNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0563696077903255

> <JCHEM_AVERAGE_POLARIZABILITY>
20.143879123813708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2,6-dimethylocta-2,7-diene-1,6-diol

> <JCHEM_LOGP>
1.3667212959999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45938795806991

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644023096128976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856637071402215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.981300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2,6-dimethylocta-2,7-diene-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$