Mrv1652301121721402D          

 18 18  0  0  1  0            999 V2000
    0.9067   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4282    0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1732    1.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6518    1.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9067    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -3.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.0000    0.0000 Cl  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>
DBSALT002011

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N5O4.ClH/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);1H/t3-,4-,5-,8-;/m1./s1

> <INCHI_KEY>
PIGYMBULXKLTCJ-UHSSARMYSA-N

> <FORMULA>
C8H14ClN5O4

> <MOLECULAR_WEIGHT>
279.68

> <EXACT_MASS>
279.0734317

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.62413581761156

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002011

> <NAME>
Taribavirin hydrochloride

> <DRUG_DRUGBANK_ID>
DB06408

> <DRUG_NAME>
Taribavirin

> <CAS_NUMBER>
40372-00-7

> <UNII>
D22JZE246P

$$$$