CDK     0521202331

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.7588  -11.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468  -11.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468  -10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708  -11.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708  -10.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -9.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475  -10.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598  -11.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -9.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821  -10.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -8.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078  -10.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -8.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -8.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -8.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360  -10.2297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148  -12.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049  -11.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255  -12.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698  -12.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782  -13.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333  -13.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811  -14.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705  -14.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191  -13.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154  -14.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090  -14.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677  -15.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
 15 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
  9 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  3 10  1  0  0  0  0 
 20 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 25 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  CHG  1  29   1
M  CHG  1  31  -1
M  END
> <ID>
CHEBI:149975

> <NAME>
(5-Chloropyridin-3-yl) 1-(3-nitrophenyl)sulfonylindole-5-carboxylate

> <STAR>
2

> <FORMULA>
C20H12ClN3O6S

> <MASS>
457.840

> <MONOISOTOPIC_MASS>
457.01353

> <CHARGE>
0

> <SMILES>
C=1C=2N(C=CC2C=C(C1)C(OC=3C=NC=C(C3)Cl)=O)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

> <INCHI>
InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H

> <INCHIKEY>
LXKXHISGOOZAGB-UHFFFAOYSA-N

$$$$