Mrv0541 02241215192D          

 13 12  0  0  0  0            999 V2000
    0.7424   -1.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.8985    0.0000 O   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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034066

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C(O)C(O)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)

> <INCHI_KEY>
XONDRGRALZTVKD-UHFFFAOYSA-N

> <FORMULA>
C6H12O7

> <MOLECULAR_WEIGHT>
196.1553

> <EXACT_MASS>
196.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.054962098445248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.3935534493333335

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.082634557256219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304239008548323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9748649602552684

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.5655

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Carboxyarabinitol

$$$$