Mrv1652306131722002D          

 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  1  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  2  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 N   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  1  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  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  6  0  0  0
  7 14  1  6  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>
DB06408

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1

> <INCHI_KEY>
NHKZSTHOYNWEEZ-AFCXAGJDSA-N

> <FORMULA>
C8H13N5O4

> <MOLECULAR_WEIGHT>
243.223

> <EXACT_MASS>
243.096753919

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.590335333210696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.5372573163333336

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879327260513541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420824853309774

> <JCHEM_PKA_STRONGEST_BASIC>
5.341789750262809

> <JCHEM_POLAR_SURFACE_AREA>
150.50000000000003

> <JCHEM_REFRACTIVITY>
77.1685

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taribavirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Taribavirin

> <SYNONYMS>
Ribavirin amidine; Taribavirin; Viramidine

> <SALTS>
Taribavirin hydrochloride

$$$$