Mrv0541 01251306482D          

 19 19  0  0  0  0            999 V2000
   -2.6714   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -7.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6714   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -6.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -6.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -6.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -7.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -8.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -8.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -6.6982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  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 19  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
 19  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 14  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB017395

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1

> <INCHI_KEY>
ZIOCYJNRYIRTQD-ZETOZRRWSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33041952794271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.239001667666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.116071562842123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.638611545875713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.178499440082867

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
71.7313

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017395

> <GENERIC_NAME>
Acoric acid

$$$$