3034656
  -OEChem-05201911033D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.2117    1.4026    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -1.3486   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -1.1756    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    1.2713   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -0.3716   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.4102   -0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2798   -0.3989    0.1638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2940   -0.4028   -0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5203    0.4928    0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5105    0.4701   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.3495    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.9382   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.9590    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.1102   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    1.1785    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    1.1150   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.1591   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    1.0919    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    2.0997    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.9647   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.9539    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.5652    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.6683   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1

> <INCHI_KEY>
PNNNRSAQSRJVSB-KCDKBNATSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.219866070104594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.5214505963333327

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.292382202108639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.310689296210077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0490444234470298

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.8019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+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

$$$$