5288136
  -OEChem-10051720113D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.1206   -1.1627    1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -1.3287   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -1.3052   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.4056    0.8446 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.3416   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9254    1.0795 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1615    1.8159   -0.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.4000    0.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8820   -1.2008    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -0.1031   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8633   -0.4943   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6105    0.6226   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.8838   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.5352    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.1802   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4555    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    0.5226   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.4047   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.6092    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.1071   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.1683   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  2   4  -1   6  -1
M  END
> <DATABASE_ID>
DB03212

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WZLURCXZSPTANB-YVZJFKFKSA-L/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1

> <INCHI_KEY>
WZLURCXZSPTANB-YVZJFKFKSA-L

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996604608897885

> <JCHEM_AVERAGE_POLARIZABILITY>
15.528061755528732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.3991750916666663

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.681071367294181

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9560701212600518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3049712396842987

> <JCHEM_POLAR_SURFACE_AREA>
140.95

> <JCHEM_REFRACTIVITY>
58.7155

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$