Mrv0541 02241215002D          

 18 20  0  0  0  0            999 V2000
   -0.9200   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -1.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029268

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)CC1(C)C2CC3C(C2)C13C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)

> <INCHI_KEY>
PJKNORSNWWYCMC-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.490889844095143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.2632453593333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594377132639747

> <JCHEM_PKA_STRONGEST_BASIC>
-7.37211961449405

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
67.1771

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methyl-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ketosantalic acid

$$$$