Mrv1718005171814112D          

 25 28  0  0  0  0            999 V2000
    4.2240    0.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4857    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  9  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
 12 14  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 18  1  0  0  0  0
 16  8  1  0  0  0  0
 13 17  1  1  0  0  0
 18 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
 13 19  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14035

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)C(CC2=CC=C3O[C@@H](CC4=CC=CC=C4)CCC3=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3S/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)/t16-,18?/m1/s1

> <INCHI_KEY>
MVDXXGIBARMXSA-PYUWXLGESA-N

> <FORMULA>
C20H19NO3S

> <MOLECULAR_WEIGHT>
353.44

> <EXACT_MASS>
353.10856465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55173581952844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.347013658333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.489446639144226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586407345598

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856937692252938

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
98.06410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Englitazone

> <SYNONYMS>
Englitazone

> <SALTS>
Englitazone sodium

$$$$