Mrv1909 03042118372D          

 34 36  0  0  0  0            999 V2000
   -1.9339   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -4.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -4.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -2.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -4.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.3032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    3.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    4.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9464    4.5006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2319    4.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2319    3.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3755    4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    5.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    4.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    5.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  3  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 32  1  6  0  0  0
 25 29  1  1  0  0  0
 29 34  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03278

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,22?/m0/s1

> <INCHI_KEY>
ZRXRMGPMLDOOKN-ZBBBXHFUSA-N

> <FORMULA>
C22H24N2O9S

> <MOLECULAR_WEIGHT>
492.5

> <EXACT_MASS>
492.120251535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996395462564839

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01826910360965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.7731358860000008

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212197851746522

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.56545477742221

> <JCHEM_PKA_STRONGEST_BASIC>
0.3429565425335866

> <JCHEM_POLAR_SURFACE_AREA>
179.43

> <JCHEM_REFRACTIVITY>
126.22739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03278

> <NAME>
Febuxostat acyl-glucuronide

$$$$