Mrv1652306131722012D          

 17 18  0  0  1  0            999 V2000
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -2.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
  7 14  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06523

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=NN(C=N1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m0/s1

> <INCHI_KEY>
IWUCXVSUMQZMFG-RGDLXGNYSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.207

> <EXACT_MASS>
244.080769502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99164871731545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7682973950000003

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561724634545378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878700833908924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1589688807359821

> <JCHEM_POLAR_SURFACE_AREA>
143.72000000000003

> <JCHEM_REFRACTIVITY>
64.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06523

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Levovirin

$$$$