
 CHEMBL142687

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.2587    1.5901   -0.3779 C   0  0  0  0  0
   -1.1782    1.5957    0.1726 C   0  0  0  0  0
   -1.7817    0.2445    0.1587 N   0  0  0  0  0
   -1.7322   -0.2858   -1.2202 C   0  0  0  0  0
   -0.2892   -0.4034   -1.7353 C   0  0  0  0  0
    0.6855    0.1418   -0.6754 C   0  0  0  0  0
    0.5236   -0.6542    0.6382 C   0  0  0  0  0
   -0.9779   -0.6505    1.0338 C   0  0  0  0  0
    1.0714   -1.9981    0.5229 N   0  0  0  0  0
    1.4409   -2.7321    1.6255 C   0  0  0  0  0
    1.4057   -2.2883    2.7678 O   0  0  0  0  0
    1.9133   -4.1155    1.3942 C   0  0  0  0  0
    2.4493   -4.8604    2.4676 C   0  0  0  0  0
    2.9340   -6.1834    2.3308 C   0  0  0  0  0
    2.9455   -6.9004    1.1092 C   0  0  0  0  0
    2.3965   -6.1864    0.0010 C   0  0  0  0  0
    2.2929   -6.6684   -1.2510 N   0  0  0  0  0
    1.5946   -5.4786   -2.1660 S   0  0  0  0  0
    1.4078   -4.2862   -1.0281 N   0  0  0  0  0
    1.8756   -4.7738    0.1380 C   0  0  0  0  0
    3.3795   -8.2351    1.0138 N   0  0  0  0  0
    3.5733   -6.9349    3.7614 Cl  0  0  0  0  0
    0.9401    2.0447    0.3510 H   0  0  0  0  0
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   -0.0604   -1.4473   -1.9752 H   0  0  0  0  0
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    1.7170    0.1055   -1.0419 H   0  0  0  0  0
    1.0904   -0.1443    1.4289 H   0  0  0  0  0
   -1.4021   -1.6626    1.0029 H   0  0  0  0  0
   -1.0807   -0.3216    2.0756 H   0  0  0  0  0
    1.0101   -2.4757   -0.3730 H   0  0  0  0  0
    2.4936   -4.3905    3.4527 H   0  0  0  0  0
    4.2478   -8.4170    1.5108 H   0  0  0  0  0
    3.3878   -8.5717    0.0510 H   0  0  0  0  0
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  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
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  2 26  1  0  0  0
  3  8  1  0  0  0
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  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL142687

>  <PubChem CID>
15681450

>  <Formula>
C14H16ClN5OS

>  <Molecular Weight>
337.826000

>  <IUPAC Name>
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2,1,3-benzothiadiazole-7-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=NSN=C34)N)Cl

>  <Isomeric SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=NSN=C34)N)Cl

>  <InChI Std. ID>
InChI=1S/C14H16ClN5OS/c15-9-5-8(12-13(11(9)16)19-22-18-12)14(21)17-10-6-20-3-1-7(10)2-4-20/h5,7,10H,1-4,6,16H2,(H,17,21)

>  <InChI Key>
DNQOMGGYJRBLOX-UHFFFAOYSA-N

