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>
MMDBc0047628
> <DATABASE_NAME>
MIME
> <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
$$$$