451448
  -OEChem-10061700063D

 30 31  0     1  0  0  0  0  0999 V2000
    1.3853   -0.5493   -1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.3460    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.0975   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -3.2180   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    0.7939   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.3008   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.5025   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.0486    0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.9072    0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.2676    0.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7230    0.9718    0.7802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5919   -0.9435   -0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9793    0.7484   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2743   -2.1554    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.8611   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.1807   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.6468    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.4949    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.0294    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.2174   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.4897   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.9560    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.4812    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.7484    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    0.5989   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.8450   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.9147   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   -0.5764    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.9308   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -2.3285    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHKZSTHOYNWEEZ-AFCXAGJDSA-N/SDF?record_type=3d

> <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

$$$$