Mrv0541 02231217222D          

 13 13  0  0  1  0            999 V2000
    2.3907    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2473    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2473   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6763   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04046

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
HOVAGTYPODGVJG-VOQCIKJUSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.071103771145082e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
18.375525155354683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04046

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02122; DB03324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl beta-galactoside

$$$$