Mrv2104 09292300102D          

 14 15  0  0  0  0            999 V2000
    7.9465   -6.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -6.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -7.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -6.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -5.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -4.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -6.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -7.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -6.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  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
M  END
> <DATABASE_ID>
PHUB003058

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(OC2(CO)CCC1CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O4/c1-9(8(12)13)7-2-4-10(6-11,14-9)5-3-7/h7,11H,2-6H2,1H3,(H,12,13)

> <INCHI_KEY>
ZULCHEBVIOMHNP-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>
-0.9991769895022792

> <JCHEM_AVERAGE_POLARIZABILITY>
20.29086614722484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid

> <JCHEM_LOGP>
0.7270634286666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.36673208595742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9157856246885383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0767367777912478

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
48.8908

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$