Mrv0541 05061311052D
10 10 0 0 0 0 999 V2000
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 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
0.7145 -0.4125 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
1.4289 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 1 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 2 1 0 0 0 0
9 3 1 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 8 2 0 0 0 0
M END
> <DATABASE_ID>
FDB012038
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCCC(C)(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
> <INCHI_KEY>
ZPVOLGVTNLDBFI-UHFFFAOYSA-N
> <FORMULA>
C9H16O
> <MOLECULAR_WEIGHT>
140.2227
> <EXACT_MASS>
140.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.832179546000066
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,2,6-trimethylcyclohexan-1-one
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
3.130181123333333
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.524173911424162
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
41.897400000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethylcyclohexan-1-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012038
> <GENERIC_NAME>
2,2,6-Trimethylcyclohexanone
$$$$