5288442
  -OEChem-10051720113D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.6386   -0.9570   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.6193   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.5315   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -1.3328    0.6666 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.5406   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -0.5110   -0.1166 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3451    1.5320    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.2817    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8550    0.5813    0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7059    0.5315    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.3286    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.1490    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.2870    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.0556    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.0683    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.2891   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.0299    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -0.2801   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    2.2060   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  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 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   4  -1   6  -1
M  END
> <DATABASE_ID>
DB03237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/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-,4+/m0/s1

> <INCHI_KEY>
QUURPCHWPQNNGL-ZAFYKAAXSA-L

> <FORMULA>
C6H6O7

> <MOLECULAR_WEIGHT>
190.1076

> <EXACT_MASS>
190.011352546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998069758978398

> <JCHEM_AVERAGE_POLARIZABILITY>
14.694627719914209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.4547567023333332

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.33838439791637

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4970879353607827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3482003818927395

> <JCHEM_POLAR_SURFACE_AREA>
137.79000000000002

> <JCHEM_REFRACTIVITY>
57.85790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$