
 CHEMBL1940120

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.3069   -3.5020   -0.8976 C   0  0  0  0  0
    3.3760   -3.5017   -2.0863 C   0  0  0  0  0
    2.0520   -2.9846   -2.0143 C   0  0  0  0  0
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   -0.0369   -2.7449   -3.3354 N   0  0  0  0  0
   -0.4442   -3.0398   -4.9167 S   0  0  0  0  0
    0.9716   -3.6908   -5.4783 N   0  0  0  0  0
    1.8353   -3.6735   -4.4526 C   0  0  0  0  0
    3.1658   -4.1389   -4.4998 C   0  0  0  0  0
    3.8926   -4.0479   -3.3005 C   0  0  0  0  0
    1.3681   -2.1658   -0.6062 S   0  0  0  0  0
    2.2140   -2.3733    0.5476 O   0  0  0  0  0
    1.0037   -0.8325   -1.0274 O   0  0  0  0  0
   -0.0641   -3.0087   -0.3143 N   0  0  0  0  0
    0.0324   -4.4056    0.1577 C   0  0  0  0  0
   -1.3583   -4.8478    0.5952 C   0  0  0  0  0
   -1.4312   -6.3289    0.9093 C   0  0  0  0  0
   -0.4458   -7.0563    0.7977 O   0  0  0  0  0
   -2.6869   -6.8159    1.2599 N   0  0  0  0  0
   -3.7844   -5.9690    1.7544 C   0  0  0  0  0
   -5.1797   -6.5396    1.4403 C   0  0  0  0  0
   -5.2732   -7.9639    1.8388 N   0  0  0  0  0
   -4.2100   -8.7914    1.2240 C   0  0  0  0  0
   -2.8206   -8.2400    1.5968 C   0  0  0  0  0
   -6.5948   -8.4379    1.7300 C   0  0  0  0  0
   -7.0523   -9.2397    0.6828 C   0  0  0  0  0
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   -9.2897   -9.2764    1.5975 N   0  0  0  0  0
   -8.8333   -8.5117    2.6090 C   0  0  0  0  0
   -7.5223   -8.0729    2.7121 C   0  0  0  0  0
    5.2621   -3.9830   -1.1350 H   0  0  0  0  0
    3.8715   -4.0772   -0.0747 H   0  0  0  0  0
    4.5302   -2.4783   -0.5839 H   0  0  0  0  0
    3.5945   -4.5506   -5.4060 H   0  0  0  0  0
    4.9208   -4.4180   -3.3172 H   0  0  0  0  0
   -0.7188   -2.8394   -1.0840 H   0  0  0  0  0
    0.7197   -4.4753    1.0082 H   0  0  0  0  0
    0.4083   -5.0419   -0.6496 H   0  0  0  0  0
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   -3.7229   -4.9600    1.3409 H   0  0  0  0  0
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   -5.9223   -5.9281    1.9672 H   0  0  0  0  0
   -5.3723   -6.4469    0.3630 H   0  0  0  0  0
   -4.2853   -9.8277    1.5741 H   0  0  0  0  0
   -4.3051   -8.7841    0.1307 H   0  0  0  0  0
   -2.6517   -8.3318    2.6767 H   0  0  0  0  0
   -2.0486   -8.8272    1.0882 H   0  0  0  0  0
   -6.4075   -9.5538   -0.1277 H   0  0  0  0  0
   -8.7745  -10.2359   -0.1503 H   0  0  0  0  0
   -9.5701   -8.2504    3.3627 H   0  0  0  0  0
   -7.2212   -7.4668    3.5595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
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 20 41  1  0  0  0
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 24 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940120

>  <PubChem CID>
57391280

>  <Formula>
C19H22N6O3S2

>  <Molecular Weight>
446.544000

>  <IUPAC Name>
5-methyl-N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C2=NSN=C2C=C1)S(=O)(=O)NCCC(=O)N3CCN(CC3)C4=CC=NC=C4

>  <Isomeric SMILES>
CC1=C(C2=NSN=C2C=C1)S(=O)(=O)NCCC(=O)N3CCN(CC3)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C19H22N6O3S2/c1-14-2-3-16-18(23-29-22-16)19(14)30(27,28)21-9-6-17(26)25-12-10-24(11-13-25)15-4-7-20-8-5-15/h2-5,7-8,21H,6,9-13H2,1H3

>  <InChI Key>
AJELSTCUTCXIEC-UHFFFAOYSA-N

