Mrv1652303202019002D          

 10  9  0  0  0  0            999 V2000
    1.3753   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  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
  3 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001462

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CC\C=C(\C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-

> <INCHI_KEY>
IHPKGUQCSIINRJ-NTMALXAHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18387789242175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3,7-dimethylocta-1,3,6-triene

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.479166466333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.451499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-β-ocimene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001462

> <GENERIC_NAME>
cis-beta-Ocimene

$$$$