
 CHEMBL3973467

 54 56  0  0  0  0  0  0  0  0999 V2000
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    4.8559    2.5109   -3.4282 C   0  0  0  0  0
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    4.2318    4.0322   -1.5894 N   0  0  0  0  0
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    4.3026    6.0925   -0.8816 N   0  0  0  0  0
    5.1575    5.2662   -0.2080 C   0  0  0  0  0
    5.1462    3.9913   -0.6063 N   0  0  0  0  0
    5.4503    1.1330   -5.3466 N   0  0  0  0  0
    5.1947   -0.0701   -6.5077 S   0  0  0  0  0
    3.7652   -0.1762   -6.7088 O   0  0  0  0  0
    6.1062    0.1917   -7.5954 O   0  0  0  0  0
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    9.1385   -2.8174   -4.0253 Cl  0  0  0  0  0
    7.0526   -4.9814   -3.6244 N   0  0  0  0  0
    4.2124   -5.0794   -4.6778 Cl  0  0  0  0  0
    0.9634   -1.8487    0.2717 H   0  0  0  0  0
   -0.1540   -0.6821   -0.4522 H   0  0  0  0  0
    1.5833   -0.3769   -0.4842 H   0  0  0  0  0
    0.0670   -2.6304   -1.9184 H   0  0  0  0  0
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    0.6649   -1.5991   -4.0098 H   0  0  0  0  0
    1.8901    0.3890   -4.2738 H   0  0  0  0  0
    1.8951    0.7662   -2.5535 H   0  0  0  0  0
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    3.6013   -1.2983   -1.1554 H   0  0  0  0  0
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    4.9424    3.3778   -4.0975 H   0  0  0  0  0
    5.8571    2.3651   -2.9998 H   0  0  0  0  0
    3.8148    2.0222   -1.5746 H   0  0  0  0  0
    2.8619    2.9879   -2.7156 H   0  0  0  0  0
    2.9802    5.5496   -2.4757 H   0  0  0  0  0
    5.8024    5.6032    0.5937 H   0  0  0  0  0
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  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3973467

>  <PubChem CID>
134153465

>  <Formula>
C18H24Cl2N6O3S

>  <Molecular Weight>
475.389000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(1,2,4-triazol-1-yl)butan-2-yl]benzenesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=NC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C=NC=N2)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C18H24Cl2N6O3S/c1-12-2-5-25(6-3-12)18(27)16(4-7-26-11-22-10-23-26)24-30(28,29)13-8-14(19)17(21)15(20)9-13/h8-12,16,24H,2-7,21H2,1H3

>  <InChI Key>
LKQQQELQFQUHTJ-UHFFFAOYSA-N

