11309850
  -OEChem-10051720163D

 22 21  0     1  0  0  0  0  0999 V2000
    0.6340    1.8920   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.0933   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -1.6016    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    1.3830    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.0029    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.7633   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    0.6851    0.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2177    0.1153   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2921   -0.2948   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -1.1580    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.2714    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.6252   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.9550    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.0660   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.5224   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.2211    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.9680    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.9729    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.4921   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.2814    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.7912   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.5628    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 22  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 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
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1

> <INCHI_KEY>
WPAMZTWLKIDIOP-UCORVYFPSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999201709637553

> <JCHEM_AVERAGE_POLARIZABILITY>
15.563467038404648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-4,5,6-trihydroxy-2-oxohexanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.7750312403333335

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.295936557686591

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.905123481131861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972361954381558

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
36.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$