CDK     0328191930

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    1.4584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5002    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    3.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    3.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    4.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    3.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  9  6  1  1  0  0  0 
  7 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  2  0  0  0  0 
 21 25  1  0  0  0  0 
 22 26  2  0  0  0  0 
 23 27  2  0  0  0  0 
 25 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
  8 10  1  0  0  0  0 
 14 16  1  0  0  0  0 
 24 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:143293

> <NAME>
1-(4-hydroxyphenyl)-2-phenyl-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione

> <STAR>
2

> <FORMULA>
C23H20N2O3S

> <MASS>
404.483

> <MONOISOTOPIC_MASS>
404.119

> <CHARGE>
0

> <SMILES>
S(C1=CC=CC=C1)CC[C@@H]2C(=O)N(C3=CC=C(O)C=C3)N(C2=O)C4=CC=CC=C4

> <INCHI>
InChI=1S/C23H20N2O3S/c26-19-13-11-18(12-14-19)25-23(28)21(15-16-29-20-9-5-2-6-10-20)22(27)24(25)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2/t21-/m0/s1

> <INCHIKEY>
ZINXZZBZWUOJNZ-NRFANRHFSA-N

$$$$