Mrv1909 01012015192D          

 17 18  0  0  0  0            999 V2000
   -0.1439    0.3651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2486   -1.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7212   -2.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -1.9036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0735   -2.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1761   -0.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  2  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13243

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
FVRDYQYEVDDKCR-DBRKOABJSA-N

> <FORMULA>
C9H12N2O5S

> <MOLECULAR_WEIGHT>
260.267

> <EXACT_MASS>
260.046692194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.232740895726411e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.082439921946545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.033101077

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.582402657736143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55173273989352

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4172302601993947

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
56.5307

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tiazofurine

> <SYNONYMS>
2-(β-D-ribofuranosyl)-4-thiazolecarboxamide; 2-Beta-D-ribofuranosyl-4-thiazolecarboxamide; 2-β-D-ribofuranosyl-4-thiazolecarboxamide; TCAR; Tiazofurin; Tiazofurina; Tiazofurine; Tiazofurinum

$$$$