457954
  -OEChem-01012010193D

 29 30  0     1  0  0  0  0  0999 V2000
    1.2460   -2.3488   -0.6545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.5309   -1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932   -0.9529   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -2.2981    1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.2360   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.3498    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.1728   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    1.9918    0.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.1664    0.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7884   -0.9379    0.7881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5841    0.9986   -0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0470   -0.7722   -0.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1941    2.2176    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.8465   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -0.2546   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -1.5888   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.6686    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.1444    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4750    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.2824   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.5060   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    1.9898    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    2.5940    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -1.7478    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -2.7327    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    4.0026    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.1436   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.3034    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    2.6880    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  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 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$