Mrv2104 09292300012D          

 14 15  0  0  0  0            999 V2000
    9.1333   -7.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086   -7.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086   -6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -6.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -5.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371   -6.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371   -7.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -8.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -9.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -7.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -7.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7222   -8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -8.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -9.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  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
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003055

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(O)(CC1)C(C)(O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O4/c1-8-3-5-10(13,6-4-8)9(2,14-8)7(11)12/h13H,3-6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
SCWGEGMEVAQKPN-UHFFFAOYNA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992459431285351

> <JCHEM_AVERAGE_POLARIZABILITY>
20.288371506400964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1,3-dimethyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid

> <JCHEM_LOGP>
0.6926273603333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.676350838917925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877853133002891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.49491193642153

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
48.79820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1,3-dimethyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$