
 CHEMBL426813

 52 56  0  0  0  0  0  0  0  0999 V2000
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   -1.4033    0.2603    0.5042 C   0  0  0  0  0
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    0.8698   -1.3946   -0.1872 C   0  0  0  0  0
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    1.5739    0.1044    1.6048 C   0  0  0  0  0
    2.1036    1.4953    1.9840 C   0  0  0  0  0
    2.6680    1.4489    3.3005 O   0  0  0  0  0
    3.1174    2.7338    3.6231 N   0  0  0  0  0
    2.3257    3.5720    4.3495 C   0  0  0  0  0
    1.1738    3.3976    4.7168 O   0  0  0  0  0
    3.1445    4.7927    4.6653 C   0  0  0  0  0
    3.3052    5.0584    6.1745 C   0  0  0  0  0
    4.3704    4.0292    6.5779 C   0  0  0  0  0
    5.3861    4.5164    5.5351 C   0  0  0  0  0
    4.5862    4.4096    4.2217 C   0  0  0  0  0
    4.4530    3.0044    3.6977 C   0  0  0  0  0
    5.3937    2.2709    3.4341 O   0  0  0  0  0
    5.3995    5.9820    5.9201 C   0  0  0  0  0
    4.1533    6.3060    6.3039 C   0  0  0  0  0
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   -4.5969   -0.4282    0.5908 Cl  0  0  0  0  0
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    0.0502    1.8482    0.2156 H   0  0  0  0  0
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   -1.3811    0.3456    1.5970 H   0  0  0  0  0
   -0.3158   -2.1317    1.4724 H   0  0  0  0  0
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    0.8273   -1.4248   -1.2827 H   0  0  0  0  0
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    6.3529    4.0133    5.5710 H   0  0  0  0  0
    4.9615    5.0646    3.4276 H   0  0  0  0  0
    6.2480    6.6472    5.8518 H   0  0  0  0  0
    3.8008    7.2820    6.6044 H   0  0  0  0  0
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   -2.5513   -2.8180   -4.0407 H   0  0  0  0  0
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  3 22  1  0  0  0
  4  5  1  0  0  0
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  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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
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M  END

>  <Chemical Name>
CHEMBL426813

>  <PubChem CID>
44399126

>  <Formula>
C21H24ClN3O3

>  <Molecular Weight>
401.891000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCON2C(=O)C3C4CC(C3C2=O)C=C4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1CN(CCN1CCON2C(=O)C3C4CC(C3C2=O)C=C4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C21H24ClN3O3/c22-16-3-1-2-4-17(16)24-9-7-23(8-10-24)11-12-28-25-20(26)18-14-5-6-15(13-14)19(18)21(25)27/h1-6,14-15,18-19H,7-13H2

>  <InChI Key>
AJURAEJVSNFUBV-UHFFFAOYSA-N

