Mrv0541 08261312272D          

 35 36  0  0  0  0            999 V2000
    2.2641    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    3.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.7924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  2  0  0  0  0
 17 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  2  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000153

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
SUFUKZSWUHZXAV-BTJKTKAUSA-N

> <FORMULA>
C22H23N3O7S

> <MOLECULAR_WEIGHT>
473.499

> <EXACT_MASS>
473.125670795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6298746614251365

> <JCHEM_AVERAGE_POLARIZABILITY>
37.925945331236186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 4-hydroxy-5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.8038796189882678

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.729427624348432

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028629553861126

> <JCHEM_PKA_STRONGEST_BASIC>
6.4609705343125645

> <JCHEM_POLAR_SURFACE_AREA>
75.02

> <JCHEM_REFRACTIVITY>
98.11160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000153

> <NAME>
Rosiglitazone Maleate

> <DRUG_DRUGBANK_ID>
DB00412

> <DRUG_NAME>
Rosiglitazone

> <CAS_NUMBER>
155141-29-0

> <UNII>
KX2339DP44

$$$$