
 CHEMBL1940135

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.0349   -3.1655   -0.3095 C   0  0  0  0  0
    4.0156   -3.9978    0.9833 C   0  0  0  0  0
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    2.0612   -5.2410    0.1732 C   0  0  0  0  0
    2.0778   -4.4269   -1.1348 C   0  0  0  0  0
    3.6167   -6.1868    1.8374 C   0  0  0  0  0
    4.8895   -6.7240    2.0599 C   0  0  0  0  0
    5.1012   -7.5471    3.1546 C   0  0  0  0  0
    4.1432   -7.8681    4.0460 N   0  0  0  0  0
    2.9208   -7.3455    3.8204 C   0  0  0  0  0
    2.6126   -6.5194    2.7477 C   0  0  0  0  0
    3.2632    1.2327   -0.1771 N   0  0  0  0  0
    3.2968    2.0805    1.2776 S   0  0  0  0  0
    3.5254    3.4540    0.8800 O   0  0  0  0  0
    2.1650    1.7232    2.0986 O   0  0  0  0  0
    4.7445    1.5436    2.1024 C   0  0  0  0  0
    5.7954    2.4480    2.3884 C   0  0  0  0  0
    6.9455    2.0880    3.1379 C   0  0  0  0  0
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    4.7583   -1.8079    3.3278 O   0  0  0  0  0
    4.1154   -0.8263    2.5992 N   0  0  0  0  0
    4.9049    0.2557    2.6393 C   0  0  0  0  0
    0.6187    0.8483    0.4565 H   0  0  0  0  0
    0.3956   -0.6387   -0.4453 H   0  0  0  0  0
    0.7421    0.8758   -1.3005 H   0  0  0  0  0
    2.6551   -0.6683    0.5356 H   0  0  0  0  0
    4.0436   -0.8127   -1.6443 H   0  0  0  0  0
    2.6954   -0.1081   -2.4852 H   0  0  0  0  0
    4.4053   -2.1650   -0.0814 H   0  0  0  0  0
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    1.6650   -6.2414   -0.0372 H   0  0  0  0  0
    1.3906   -4.7425    0.8850 H   0  0  0  0  0
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    1.0507   -4.3045   -1.4951 H   0  0  0  0  0
    5.7050   -6.5148    1.3764 H   0  0  0  0  0
    6.0780   -7.9815    3.3446 H   0  0  0  0  0
    2.1639   -7.6102    4.5532 H   0  0  0  0  0
    1.6049   -6.1336    2.6622 H   0  0  0  0  0
    3.2094    1.8860   -0.9620 H   0  0  0  0  0
    5.7193    3.4811    2.0421 H   0  0  0  0  0
    7.7047    2.8492    3.3250 H   0  0  0  0  0
    8.0144    0.5281    4.2443 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2 18  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  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 19 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940135

>  <PubChem CID>
57399901

>  <Formula>
C19H22N6O4S

>  <Molecular Weight>
430.483000

>  <IUPAC Name>
N-[(2S)-4-oxo-4-(4-pyridin-4-ylpiperazin-1-yl)butan-2-yl]-2,1,3-benzoxadiazole-4-sulfonamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CC(=O)N1CCN(CC1)C2=CC=NC=C2)NS(=O)(=O)C3=CC=CC4=NON=C43

>  <Isomeric SMILES>
C[C@@H](CC(=O)N1CCN(CC1)C2=CC=NC=C2)NS(=O)(=O)C3=CC=CC4=NON=C43

>  <InChI Std. ID>
InChI=1S/C19H22N6O4S/c1-14(23-30(27,28)17-4-2-3-16-19(17)22-29-21-16)13-18(26)25-11-9-24(10-12-25)15-5-7-20-8-6-15/h2-8,14,23H,9-13H2,1H3/t14-/m0/s1

>  <InChI Key>
ARSCHRPBLGLOGT-AWEZNQCLSA-N

