90008
  -OEChem-05201910483D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.5694   -1.6504   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.7821    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.1595    0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.2035   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.3130   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    2.2641   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.0461    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4643    0.2381    0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8021   -0.8784    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0272   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    0.0706   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    1.5163    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.7710    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.9955   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.5296    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.4338   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -0.7100    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.0810   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.9697    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.5618    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.1062    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.5182   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    1.0045   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.9158   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  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  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1

> <INCHI_KEY>
BJHIKXHVCXFQLS-PUFIMZNGSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.34691420710997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.25538640595135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16178609947116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.5618

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$