Mrv0541 02241223342D
10 11 0 0 0 0 999 V2000
-0.7136 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302926
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C12CC1C(C)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
> <INCHI_KEY>
GJYKUZUTZNTBEC-UHFFFAOYSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.234
> <EXACT_MASS>
136.125200512
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
17.155206870157002
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
> <ALOGPS_LOGP>
3.38
> <JCHEM_LOGP>
2.845319271
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
44.9889
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
thujene
> <JCHEM_VEBER_RULE>
1
$$$$