14123183
  -OEChem-03061815563D

 22 21  0     1  0  0  0  0  0999 V2000
    1.0211    1.8170    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    1.7210    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.7725    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.5272   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.9121    0.3651 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9891    0.3095   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.5084   -0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.6321   -0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9660    0.4815    0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877   -0.5363    0.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8201   -0.6662   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8360   -0.3679   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.6705    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.8124   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    0.3929    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.4476   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.6329    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    2.5588    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.8175   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.8406    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    0.0401    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -1.3223   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
DBMET01994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAJILQKETJEXLJ-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
OC(C=O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1

> <INCHI_KEY>
IAJILQKETJEXLJ-UHFFFAOYSA-M

> <FORMULA>
C6H9O7

> <MOLECULAR_WEIGHT>
193.132

> <EXACT_MASS>
193.03537621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.70572194826535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-oxohexanoate

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.248086025

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.266497971762256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237887361095488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897568428527263

> <JCHEM_POLAR_SURFACE_AREA>
138.12

> <JCHEM_REFRACTIVITY>
48.0501

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-oxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$