Mrv1652303192001513D
11 11 0 0 0 0 999 V2000
2.7372 1.3941 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 0.2180 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 0.3239 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -1.8808 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -0.9084 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -1.4425 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 0.7818 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 0.3915 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 0.6453 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 0.0383 -0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5769 1.5031 1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M END
> <DATABASE_ID>
CDB000699
> <DATABASE_NAME>
CDB
> <SMILES>
CC(=O)[C@]1(C)CCC=C(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-5-4-6-10(3,7-8)9(2)11/h5H,4,6-7H2,1-3H3/t10-/m1/s1
> <INCHI_KEY>
NGMHFVSDLMVOLY-SNVBAGLBSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.237
> <EXACT_MASS>
152.120115135
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
17.95720987426329
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethan-1-one
> <ALOGPS_LOGP>
2.40
> <JCHEM_LOGP>
2.6572359430000008
> <ALOGPS_LOGS>
-2.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.29521858617561
> <JCHEM_PKA_STRONGEST_BASIC>
-7.411947815782014
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
47.296600000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethanone
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000699
> <GENERIC_NAME>
1-(1,3-Dimethyl-3-cyclohexen-1-yl)-ethanone
$$$$