445052
  -OEChem-02132010543D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.1603   -1.3278    1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.2945    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    1.0241   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.0513   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    0.1386    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -0.4784   -0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0135    0.4436   -0.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699    0.2616   -0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3629   -0.2953    0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7975   -0.6438    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.6342    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.1154   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.0840   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.9728    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -0.9855    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -1.2475    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -1.3078   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    1.3301   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.2123    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.0597    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -2.0917    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.7253    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.4006   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -1.7962   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.4800    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  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
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
SKCKOFZKJLZSFA-BXKVDMCESA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.1724

> <EXACT_MASS>
166.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2881616075124064e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24725050306355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$