null
  CDK     0224162152
null
 30 33  0  0  0  0  0  0  0  0999 V2000
    2.1071   -6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -4.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -5.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -4.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  2  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 22 14  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 26 30  1  0  0  0  0 
M  END
> <ID>
CHEBI:92036

> <NAME>
2-[[1-[(3-bromophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide

> <STAR>
2

> <FORMULA>
C21H18BrN3O4S

> <MASS>
488.356

> <MONOISOTOPIC_MASS>
487.02014

> <CHARGE>
0

> <SMILES>
CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Br

> <INCHI>
InChI=1S/C21H18BrN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)

> <INCHIKEY>
QETZNYYAKOOMBS-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-2016

$$$$