Mrv0541 05041406282D          

 21 22  0  0  1  0            999 V2000
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  1  0  0  0
  5 14  1  1  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02742

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12NC(=O)C(=O)N1[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1

> <INCHI_KEY>
OIURYJWYVIAOCW-PQMKYFCFSA-N

> <FORMULA>
C8H12N2O6

> <MOLECULAR_WEIGHT>
232.1907

> <EXACT_MASS>
232.069536126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011569070808525243

> <JCHEM_AVERAGE_POLARIZABILITY>
20.32122454283561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-octahydroimidazo[1,2-a]pyridine-2,3-dione

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.745120184

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679862245512101

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.937172103150155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7973834143597296

> <JCHEM_POLAR_SURFACE_AREA>
130.33

> <JCHEM_REFRACTIVITY>
47.42269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02742

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kifunensine

$$$$