5780
  -OEChem-10051719393D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.1862   -1.7940   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.5607   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.5745    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5685    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    2.0270   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.6744   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0290    0.0283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7399   -0.4759   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6133    0.0623    0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925    0.3096    0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9264    1.0995   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8299    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.7454    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.1596   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.5674    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.1525    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.6461   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.6660   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.0103   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    1.3994    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.2399   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -2.1366   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -1.2098    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.0481    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    1.5208    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.4038   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  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 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 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.1718

> <EXACT_MASS>
182.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2895295228112587e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
17.12411136029489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$