
 CHEMBL2058897

 50 54  0  0  0  0  0  0  0  0999 V2000
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   -1.0017    1.6673    1.7454 C   0  0  0  0  0
   -1.3397    0.8141    2.9234 N   0  0  0  0  0
   -0.4011    0.7304    3.9576 C   0  0  0  0  0
    0.2813    1.8693    4.4076 C   0  0  0  0  0
    1.2015    1.7738    5.4448 C   0  0  0  0  0
    1.4899    0.6290    6.0881 N   0  0  0  0  0
    0.8103   -0.4579    5.6818 C   0  0  0  0  0
   -0.1233   -0.4534    4.6505 C   0  0  0  0  0
   -1.9217   -0.2252   -0.8365 C   0  0  0  0  0
   -1.8864    0.8011   -1.5288 O   0  0  0  0  0
   -2.7971   -1.4280   -1.2281 C   0  0  0  0  0
   -4.1258   -1.6826   -0.4915 C   0  0  0  0  0
   -4.8341   -1.8843   -1.7857 N   0  0  0  0  0
   -3.6846   -1.2339   -2.4821 C   0  0  0  0  0
   -5.5342   -3.3466   -2.2714 S   0  0  0  0  0
   -4.4450   -4.1938   -2.7181 O   0  0  0  0  0
   -6.4503   -3.8022   -1.2500 O   0  0  0  0  0
   -6.4608   -2.8654   -3.6795 C   0  0  0  0  0
   -6.1837   -3.4162   -4.9507 C   0  0  0  0  0
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   -7.9041   -2.0718   -6.1203 C   0  0  0  0  0
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   -9.1622   -0.5572   -4.6611 N   0  0  0  0  0
   -9.1338   -0.2133   -3.0383 S   0  0  0  0  0
   -7.9196   -1.2209   -2.5319 N   0  0  0  0  0
   -7.4835   -1.8916   -3.6109 C   0  0  0  0  0
   -3.0988   -0.0020    2.1311 H   0  0  0  0  0
   -2.4207   -0.9933    3.3958 H   0  0  0  0  0
   -2.0467   -2.0443    1.1402 H   0  0  0  0  0
   -0.4822   -1.5984    1.8209 H   0  0  0  0  0
    0.6658    0.4396    1.0556 H   0  0  0  0  0
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    1.7353    2.6517    5.7973 H   0  0  0  0  0
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   -2.1940   -2.3436   -1.3144 H   0  0  0  0  0
   -4.5303   -0.8278    0.0599 H   0  0  0  0  0
   -4.1377   -2.5662    0.1534 H   0  0  0  0  0
   -3.3448   -1.7581   -3.3795 H   0  0  0  0  0
   -3.9319   -0.1998   -2.7456 H   0  0  0  0  0
   -5.3980   -4.1682   -5.0469 H   0  0  0  0  0
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   -8.4277   -1.7846   -7.0248 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2058897

>  <PubChem CID>
62706662

>  <Formula>
C19H20N6O3S2

>  <Molecular Weight>
444.528000

>  <IUPAC Name>
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC5=NSN=C54

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC5=NSN=C54

>  <InChI Std. ID>
InChI=1S/C19H20N6O3S2/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2

>  <InChI Key>
APBJGJLFJDPSAH-UHFFFAOYSA-N

