
 CHEMBL2113245

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.2042    1.5522    0.0870 C   0  0  0  0  0
   -1.2901    1.2289    0.1952 C   0  0  0  0  0
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    1.0320   -0.5888    0.9543 N   0  0  0  0  0
    1.8530   -1.6813    1.0876 C   0  0  0  0  0
    2.6686   -2.0427    0.2508 O   0  0  0  0  0
    1.6510   -2.3922    2.3930 C   0  0  0  0  0
    2.4869   -3.3853    2.7070 C   0  0  0  0  0
    2.3366   -4.0749    3.9985 C   0  0  0  0  0
    3.0757   -5.0150    4.2455 O   0  0  0  0  0
    1.2806   -3.5778    4.9170 C   0  0  0  0  0
    0.4588   -2.5504    4.4327 C   0  0  0  0  0
    0.6122   -1.9664    3.1998 O   0  0  0  0  0
   -0.5856   -2.0381    5.2042 C   0  0  0  0  0
   -0.8082   -2.5368    6.4823 C   0  0  0  0  0
    0.0159   -3.5442    6.9919 C   0  0  0  0  0
    1.0665   -4.0764    6.2176 C   0  0  0  0  0
    2.0699   -5.3103    6.9125 Cl  0  0  0  0  0
   -0.3279   -4.0796    8.6034 Cl  0  0  0  0  0
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   -4.1727    1.2721   -0.4995 C   0  0  0  0  0
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   -5.7937    2.2642    1.0463 C   0  0  0  0  0
   -4.9009    1.2414    0.7150 C   0  0  0  0  0
   -6.7616    4.3709    0.3051 O   0  0  0  0  0
   -6.5021    5.0888   -0.9191 C   0  0  0  0  0
   -5.5332    4.4432   -1.7707 O   0  0  0  0  0
    0.3584    2.2866   -0.7144 H   0  0  0  0  0
    0.5426    2.0225    1.0184 H   0  0  0  0  0
   -1.8108    2.1821    0.3427 H   0  0  0  0  0
   -1.4735    0.6236    1.0921 H   0  0  0  0  0
   -1.1679   -1.4349   -0.5756 H   0  0  0  0  0
   -1.3692   -1.0630   -2.2882 H   0  0  0  0  0
    1.0050   -1.3043   -1.6797 H   0  0  0  0  0
    0.6420    0.2901   -2.3265 H   0  0  0  0  0
    2.0745    0.5826   -0.3858 H   0  0  0  0  0
    0.4151   -0.3767    1.7279 H   0  0  0  0  0
    3.2914   -3.7160    2.0600 H   0  0  0  0  0
   -1.2238   -1.2481    4.8143 H   0  0  0  0  0
   -1.6206   -2.1325    7.0833 H   0  0  0  0  0
   -3.2994   -0.6363   -0.0670 H   0  0  0  0  0
   -3.5809   -0.3083   -1.7698 H   0  0  0  0  0
   -3.8031    2.3974   -2.3227 H   0  0  0  0  0
   -6.3544    2.2451    1.9737 H   0  0  0  0  0
   -4.7722    0.4126    1.4080 H   0  0  0  0  0
   -7.4433    5.1890   -1.4718 H   0  0  0  0  0
   -6.1346    6.0898   -0.6659 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  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 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 23 24  1  0  0  0
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 23 47  1  0  0  0
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 24 25  2  0  0  0
 25 26  1  0  0  0
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 26 32  1  0  0  0
 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2113245

>  <PubChem CID>
11975436

>  <Formula>
C23H20Cl2N2O5

>  <Molecular Weight>
475.322000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5,6-dichloro-4-oxochromene-2-carboxamide

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3Cl)Cl)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3Cl)Cl)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N2O5/c24-15-2-4-18-21(22(15)25)16(28)10-20(32-18)23(29)26-14-5-7-27(8-6-14)11-13-1-3-17-19(9-13)31-12-30-17/h1-4,9-10,14H,5-8,11-12H2,(H,26,29)

>  <InChI Key>
AGBFMFGHXLRHBP-UHFFFAOYSA-N

