10954115
  -OEChem-10051722563D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.5608   -0.1415    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    1.9423   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.1640   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.1395   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -0.1792   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.4465   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.2644    0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6777    0.5540   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882    0.1245   -0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0598    0.2481    0.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0431   -0.6479    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.1649    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -1.3225    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    0.4009   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    1.1993   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.4321    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.5163    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -1.7168    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.8016    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.4530   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.9618    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    0.1028   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0228   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    0.7627    0.0837 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>
DB12970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <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+/m1/s1

> <INCHI_KEY>
GZCGUPFRVQAUEE-VANKVMQKSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.139946338218664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-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>
13.074417074125122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.256455078919489

> <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>
L(-)-glucose

> <JCHEM_VEBER_RULE>
0

$$$$