Mrv2104 02212310472D          

 14 14  0  0  0  0            999 V2000
   -0.5580    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1882    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  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002623

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(CO)C1CCC(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13)

> <INCHI_KEY>
BPQOJBDLNHDYDO-UHFFFAOYNA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965267686241878

> <JCHEM_AVERAGE_POLARIZABILITY>
21.735682664296014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,2-dihydroxypropan-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.46869243933333354

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.873053826076376

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.542262294532053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715280078930407

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
50.8469

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,2-dihydroxypropan-2-yl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$