Mrv2104 05262301382D
17 17 0 0 0 0 999 V2000
-1.4259 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8562 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
NP0334926
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)CCCC1(C)CCC(CC1=O)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-11(2)13-7-9-15(4,14(17)10-13)8-5-6-12(3)16/h13H,1,5-10H2,2-4H3
> <INCHI_KEY>
FCPUGTGXHMJFQH-UHFFFAOYNA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
28.11311654312542
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-2-(4-oxopentyl)-5-(prop-1-en-2-yl)cyclohexan-1-one
> <JCHEM_LOGP>
3.601245644333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64304187957009
> <JCHEM_PKA_STRONGEST_BASIC>
-7.062372522480789
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
69.8181
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-oxopentyl)-5-(prop-1-en-2-yl)cyclohexan-1-one
> <JCHEM_VEBER_RULE>
1
$$$$