Mrv1652309272007382D
10 9 0 0 0 0 999 V2000
1.2444 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
6 9 1 0 0 0 0
2 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030089
> <DATABASE_NAME>
hmdb
> <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-CSKARUKUSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.234
> <EXACT_MASS>
136.125200512
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.21629678600678
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-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>
β-ocimene
> <JCHEM_VEBER_RULE>
1
$$$$