Mrv1652310201623242D          

 24 27  0  0  0  0            999 V2000
   -0.1093    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12129

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1SN(C(=O)N1CC1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2

> <INCHI_KEY>
PMJIHLSCWIDGMD-UHFFFAOYSA-N

> <FORMULA>
C19H14N2O2S

> <MOLECULAR_WEIGHT>
334.39

> <EXACT_MASS>
334.077598873

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.22392267820666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.723784541666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
94.91250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12129

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Tideglusib

> <SYNONYMS>
4-BENZYL-2-(A-NAPHTYL)-1,2,4-THIADIAZOLIDINE-3,5-DIONE; 4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione; Tideglusib

$$$$