Mrv1652303202019012D
12 12 0 0 1 0 999 V2000
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 6 0 0 0
9 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
10 8 1 1 0 0 0
9 11 1 1 0 0 0
10 12 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0061793
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
> <INCHI_KEY>
TWCNAXRPQBLSNO-UWVGGRQHSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.234
> <EXACT_MASS>
136.125200512
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.20637628993383
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
> <ALOGPS_LOGP>
4.23
> <JCHEM_LOGP>
3.263470476333333
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
46.746900000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
> <JCHEM_VEBER_RULE>
1
$$$$