Mrv0541 05041409052D          

 22 23  0  0  1  0            999 V2000
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    6.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    6.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  3  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  1  0  0  0
  7 15  1  6  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  1  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03354

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NN=C(C)O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
HCSFWJQLIPWUFZ-JAJWTYFOSA-N

> <FORMULA>
C9H14N2O6

> <MOLECULAR_WEIGHT>
246.2173

> <EXACT_MASS>
246.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.8714178861831865e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.586319130673495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-3.4542149643333335

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.29580628995572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.399714301764586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6864135270309297

> <JCHEM_POLAR_SURFACE_AREA>
129.07000000000002

> <JCHEM_REFRACTIVITY>
53.9447

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03354

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole

$$$$