3037556
  -OEChem-04251815063D

 24 23  0     1  0  0  0  0  0999 V2000
    0.7986    1.5484    0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.3474   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.9305    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.1516   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -0.3603   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.4972   -0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.4751   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6541   -0.3130    0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9196   -0.3384   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9592    0.4862    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1679    0.4933   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.3677    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.9269   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.8187    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -1.1640   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.2419    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    1.2626    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.9743   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.1787    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.9180   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -0.8851    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -0.2177    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.7592   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -1.0296   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GZCGUPFRVQAUEE-KCDKBNATSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1

> <INCHI_KEY>
GZCGUPFRVQAUEE-KCDKBNATSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.129005311291724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.5683605629999993

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072469985141602

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261226271016957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldehydo-D-galactose

> <JCHEM_VEBER_RULE>
0

$$$$