5289313
  -OEChem-10051720023D

 24 23  0     1  0  0  0  0  0999 V2000
   -1.5308   -2.0328    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.7423    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.0556   -1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.3303   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.6982    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    0.1185   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9932   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5581   -0.8049    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.3010   -0.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.2502   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1499    0.0992   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.3469    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.3190   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.5852    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -1.7765    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.1011   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.2445   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.2568   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.6136    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -1.7519    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    1.5514    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    0.6928   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    1.1546   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.7484    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  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
  8 15  1  0  0  0  0
  9 11  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 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1

> <INCHI_KEY>
YGMNHEPVTNXLLS-MROZADKFSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996282768141921

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18671791459444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.719449629666667

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.269276438065713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5711021403725485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720910002599323

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.173899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$