Mrv0541 05041405422D          

 34 36  0  0  1  0            999 V2000
   -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
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    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
    4.2135    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    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
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  1  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
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    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
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    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
    2.1681    0.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.2854    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
    3.4990    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  2  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  6  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 24  6  1  0  0  0  0
 24 14  1  0  0  0  0
 12 25  1  6  0  0  0
 14 25  1  6  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 10 31  1  1  0  0  0
 11 32  1  6  0  0  0
 12 33  1  1  0  0  0
 14 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02017

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)N3C=CN=C3[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1

> <INCHI_KEY>
CSXOUJBOYXGFCL-OFKZETBZSA-N

> <FORMULA>
C14H22N2O9

> <MOLECULAR_WEIGHT>
362.3325

> <EXACT_MASS>
362.132530312

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016756122921590934

> <JCHEM_AVERAGE_POLARIZABILITY>
33.506082435949835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.2371405840000005

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.514144491310995

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967272875917955

> <JCHEM_PKA_STRONGEST_BASIC>
5.2319753754043905

> <JCHEM_POLAR_SURFACE_AREA>
177.89

> <JCHEM_REFRACTIVITY>
78.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02017

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imidazole-Derived Cellobiose

$$$$