Mrv0541 02241220442D
10 11 0 0 0 0 999 V2000
0.1351 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 0.5320 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302927
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(C)C2CCC1(C)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3
> <INCHI_KEY>
KUKRLSJNTMLPPK-UHFFFAOYSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.234
> <EXACT_MASS>
136.125200512
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
16.95428238966888
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]hept-2-ene
> <ALOGPS_LOGP>
4.31
> <JCHEM_LOGP>
2.858347294666667
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
44.9154
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]hept-2-ene
> <JCHEM_VEBER_RULE>
1
$$$$