8973
  -OEChem-03162215143D

 27 26  0     1  0  0  0  0  0999 V2000
    0.4789    1.5447   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -1.2736   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.8564    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.5099    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.3996   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -1.8481   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.3916    0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5998    0.6989    0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9100    0.1172    0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0530    0.2271    0.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9393   -0.9906   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -0.6727   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    2.6418   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.9965    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.2941    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.8030   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.0536    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -1.6413    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.6039   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.7477   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.1979   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.2533    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.7031    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    2.3655   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    3.0764    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    3.4159   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    0.1550   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  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 27  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 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
RMTFNDVZYPHUEF-XZBKPIIZSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001467006240192432

> <JCHEM_AVERAGE_POLARIZABILITY>
18.092221989426847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.9252340593333335

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.081527864830496

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.345031204121417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742258239770303

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
42.096799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methyl-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$