
 CHEMBL6543

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.7802    0.4905   -4.8163 C   0  0  0  0  0
    4.2901    0.1982   -3.4095 C   0  0  0  0  0
    3.5885    0.9655   -2.3151 C   0  0  0  0  0
    2.5702    1.7998   -2.6683 N   0  0  0  0  0
    2.0016    2.5162   -1.6723 C   0  0  0  0  0
    2.4445    2.4239   -0.3613 C   0  0  0  0  0
    3.4654    1.6141    0.0151 N   0  0  0  0  0
    4.0089    0.8867   -0.9805 C   0  0  0  0  0
    5.0610    0.0630   -0.5051 N   0  0  0  0  0
    4.5592   -1.5211   -0.1419 S   0  0  0  0  0
    4.3575   -1.5448    1.2910 O   0  0  0  0  0
    3.5332   -1.9335   -1.0733 O   0  0  0  0  0
    6.0047   -2.5179   -0.4787 C   0  0  0  0  0
    7.1395   -1.8935   -1.0160 C   0  0  0  0  0
    8.2853   -2.6354   -1.2525 C   0  0  0  0  0
    8.3042   -3.9909   -0.9355 C   0  0  0  0  0
    7.1891   -4.6573   -0.3783 C   0  0  0  0  0
    5.9930   -3.9121   -0.1740 C   0  0  0  0  0
    4.8630   -4.6120    0.3133 C   0  0  0  0  0
    4.9048   -5.9743    0.5970 C   0  0  0  0  0
    6.0874   -6.6816    0.4305 C   0  0  0  0  0
    7.2472   -6.0480   -0.0415 C   0  0  0  0  0
    8.4807   -6.7527   -0.1385 N   0  0  0  0  0
    9.3091   -6.5068    1.0507 C   0  0  0  0  0
    8.3917   -8.1660   -0.5102 C   0  0  0  0  0
    0.5829    3.6895   -2.1028 Br  0  0  0  0  0
    4.3394   -0.0994   -5.5496 H   0  0  0  0  0
    3.9006    1.5486   -5.0715 H   0  0  0  0  0
    2.7201    0.2332   -4.9158 H   0  0  0  0  0
    5.3595    0.4380   -3.3741 H   0  0  0  0  0
    4.1856   -0.8755   -3.2314 H   0  0  0  0  0
    1.9929    3.0039    0.4364 H   0  0  0  0  0
    5.3187    0.4656    0.4008 H   0  0  0  0  0
    7.1543   -0.8368   -1.2631 H   0  0  0  0  0
    9.1690   -2.1665   -1.6780 H   0  0  0  0  0
    9.2158   -4.5510   -1.1417 H   0  0  0  0  0
    3.9102   -4.1111    0.4747 H   0  0  0  0  0
    4.0147   -6.4792    0.9636 H   0  0  0  0  0
    6.0922   -7.7327    0.7001 H   0  0  0  0  0
    9.5136   -5.4404    1.1951 H   0  0  0  0  0
   10.2800   -7.0018    0.9364 H   0  0  0  0  0
    8.8334   -6.8975    1.9578 H   0  0  0  0  0
    7.7345   -8.3105   -1.3749 H   0  0  0  0  0
    8.0418   -8.7889    0.3208 H   0  0  0  0  0
    9.3847   -8.5298   -0.7969 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  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 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6543

>  <PubChem CID>
10646522

>  <Formula>
C18H19BrN4O2S

>  <Molecular Weight>
435.340000

>  <IUPAC Name>
N-(5-bromo-3-ethylpyrazin-2-yl)-5-(dimethylamino)naphthalene-1-sulfonamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC(=CN=C1NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)Br

>  <Isomeric SMILES>
CCC1=NC(=CN=C1NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)Br

>  <InChI Std. ID>
InChI=1S/C18H19BrN4O2S/c1-4-14-18(20-11-17(19)21-14)22-26(24,25)16-10-6-7-12-13(16)8-5-9-15(12)23(2)3/h5-11H,4H2,1-3H3,(H,20,22)

>  <InChI Key>
AXNXKWXEPIXRQC-UHFFFAOYSA-N

