
 AZD2098

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.2466    2.4260   -2.2535 C   0  0  0  0  0
    5.7323    1.6734   -1.1618 O   0  0  0  0  0
    4.5501    2.1781   -0.6665 C   0  0  0  0  0
    4.1971    3.4553   -0.9607 N   0  0  0  0  0
    3.0666    3.8965   -0.3634 C   0  0  0  0  0
    2.3108    3.1008    0.4851 C   0  0  0  0  0
    2.6480    1.8244    0.7855 N   0  0  0  0  0
    3.7895    1.3904    0.2090 C   0  0  0  0  0
    4.0975    0.0586    0.5706 N   0  0  0  0  0
    3.7050   -1.1167   -0.5676 S   0  0  0  0  0
    4.2217   -0.7157   -1.8599 O   0  0  0  0  0
    4.0519   -2.4056   -0.0075 O   0  0  0  0  0
    1.9284   -1.0848   -0.6828 C   0  0  0  0  0
    1.1098   -1.2752    0.4389 C   0  0  0  0  0
   -0.2843   -1.2955    0.2543 C   0  0  0  0  0
   -0.8408   -1.1441   -1.0219 C   0  0  0  0  0
   -0.0179   -0.9621   -2.1289 C   0  0  0  0  0
    1.3640   -0.9294   -1.9615 C   0  0  0  0  0
   -1.3958   -1.5101    1.5657 Cl  0  0  0  0  0
    1.7636   -1.4805    2.0332 Cl  0  0  0  0  0
    7.0752    1.8596   -2.6892 H   0  0  0  0  0
    6.6417    3.3884   -1.9113 H   0  0  0  0  0
    5.4948    2.5680   -3.0383 H   0  0  0  0  0
    2.7834    4.9205   -0.5816 H   0  0  0  0  0
    1.4071    3.4768    0.9532 H   0  0  0  0  0
    3.6999   -0.1732    1.4806 H   0  0  0  0  0
   -1.9201   -1.1745   -1.1580 H   0  0  0  0  0
   -0.4509   -0.8568   -3.1215 H   0  0  0  0  0
    1.9965   -0.8040   -2.8398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
AZD2098

>  <PubChem CID>
10308720

>  <Formula>
C11H9Cl2N3O3S

>  <Molecular Weight>
334.171000

>  <IUPAC Name>
2,3-dichloro-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=NC=CN=C1NS(=O)(=O)C2=C(C(=CC=C2)Cl)Cl

>  <Isomeric SMILES>
COC1=NC=CN=C1NS(=O)(=O)C2=C(C(=CC=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16)

>  <InChI Key>
FLSMVCMSUNISFK-UHFFFAOYSA-N

