Mrv2104 06072104242D          

 13 13  0  0  1  0            999 V2000
   10.2467   -7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   -8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -7.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5322   -8.6874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8178   -7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -8.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9612   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -9.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -8.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993   -6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656   -6.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   -6.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461   -5.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  6  0  0  0
  3 10  1  1  0  0  0
  3 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000633

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4?,5-,7+/m1/s1

> <INCHI_KEY>
AAWZDTNXLSGCEK-RKGSPJAZSA-N

> <FORMULA>
C7H12O6

> <MOLECULAR_WEIGHT>
192.167

> <EXACT_MASS>
192.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997120624036621

> <JCHEM_AVERAGE_POLARIZABILITY>
17.17002954605435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.695289832666667

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.018080332672673

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.461222738658171

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23110633565766

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
39.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$