Mrv1718005171814132D          

 28 30  0  0  0  0            999 V2000
    3.2065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0630   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.2774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.9855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.2745    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 16 24  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 16 27  1  6  0  0  0
 28 18  1  0  0  0  0
M  CHG  2  22  -1  26   1
M  END
> <DATABASE_ID>
DBSALT002702

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]C1(CC2=CC3=C(O[C@@]([H])(CC4=CC=CC=C4)CC3)C=C2)SC(=O)N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3S.Na/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13;/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23);/q;+1/p-1/t16-,18?;/m1./s1

> <INCHI_KEY>
JQWYNJRCVYGLMO-GPPXSFHXSA-M

> <FORMULA>
C20H18NNaO3S

> <MOLECULAR_WEIGHT>
375.42

> <EXACT_MASS>
375.0905089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62842655430448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-{[(2R)-2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-2-oxo-2,5-dihydro-1,3-thiazol-4-olate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.714514462666667

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.117175017786405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302350183454768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.294926344795045

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
108.9361

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-{[(2R)-2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-2-oxo-5H-1,3-thiazol-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002702

> <NAME>
Englitazone sodium

> <DRUG_DRUGBANK_ID>
DB14035

> <DRUG_NAME>
Englitazone

> <CAS_NUMBER>
109229-57-4

> <UNII>
VA5755GIJ8

$$$$