Mrv0541 05041410412D          

 15 14  0  0  1  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  1  0  0  0
  5 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02807

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02807

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-deoxy-D-lyxo-hexonic acid

> <SYNONYMS>
D-2-keto-3-deoxygalactonate

$$$$