Mrv0541 02231216102D          

 12 13  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   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
   -0.1435    0.8555    0.0000 C   0  0  0  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    2.1904    0.0000 N   0  0  0  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
    1.3556    2.3479    0.0000 C   0  0  1  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
    2.0701    1.9354    0.0000 C   0  0  2  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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02374

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CN2C=CN=C2[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=QMHSBFMMOLGPGR-JKUQZMGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28282649490135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
170.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R,8R)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.8359699963333334

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
170.1659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618304050244742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360120891975484

> <JCHEM_PKA_STRONGEST_BASIC>
5.606128354932544

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
39.7537

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylose-derived imidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylose-Derived Imidazole

$$$$