Mrv0541 02231218012D          

 12 11  0  0  1  0            999 V2000
    4.2361   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04936

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BJHIKXHVCXFQLS-PQLUHFTBSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.705451241621019e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.444620749937066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.25538640595135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16178609947116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.5618

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04936

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tagatose

> <SYNONYMS>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one; D-lyxo-hex-2-ulose; D-lyxo-hexulose; D-tag; D-tagatose; keto-D-tagatose

> <INTERNATIONAL_BRANDS>
Naturlose

$$$$