
 CHEMBL557583

 51 54  0  0  0  0  0  0  0  0999 V2000
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    2.2377   -1.1484    3.1022 C   0  0  0  0  0
    1.7420   -1.1216    4.4088 C   0  0  0  0  0
    1.0588    0.1277    4.8373 C   0  0  0  0  0
    1.7952    1.2404    4.3372 O   0  0  0  0  0
    2.0857    1.2611    3.0014 C   0  0  0  0  0
    2.3658    2.3381    2.4873 O   0  0  0  0  0
    1.8455   -2.2397    5.2443 C   0  0  0  0  0
    2.4928   -3.3802    4.7820 C   0  0  0  0  0
    3.0359   -3.4068    3.5002 C   0  0  0  0  0
    2.9129   -2.2909    2.6633 C   0  0  0  0  0
    2.6328   -4.7561    5.8031 Cl  0  0  0  0  0
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   -2.3830    2.1204   -1.5396 N   0  0  0  0  0
   -2.7873    3.2127   -2.3272 C   0  0  0  0  0
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   -3.8909    6.4241   -4.8776 C   0  0  0  0  0
   -4.2040    7.2957   -5.5776 N   0  0  0  0  0
    1.7782    1.0821   -1.0129 H   0  0  0  0  0
    2.2324    2.1102    0.2969 H   0  0  0  0  0
   -0.1190    2.4114   -0.1975 H   0  0  0  0  0
   -0.0290    1.6799    1.3981 H   0  0  0  0  0
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    3.3902   -2.3297    1.6886 H   0  0  0  0  0
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   -1.5469    2.5692   -3.9836 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
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  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
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  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL557583

>  <PubChem CID>
9981738

>  <Formula>
C22H21ClN4O3

>  <Molecular Weight>
424.885000

>  <IUPAC Name>
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H21ClN4O3/c23-17-3-6-20-16(11-17)14-30-22(29)27(20)19-7-9-26(10-8-19)13-21(28)25-18-4-1-15(12-24)2-5-18/h1-6,11,19H,7-10,13-14H2,(H,25,28)

>  <InChI Key>
VSNUZXIDPIKXBR-UHFFFAOYSA-N

