
 CHEMBL2261429

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.6922   -1.8060    0.1880 C   0  0  0  0  0
    1.4117   -3.1679    0.3178 C   0  0  0  0  0
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    1.8481   -0.3117    1.7579 C   0  0  0  0  0
    2.1962    1.1778    1.9846 C   0  0  0  0  0
    1.0778    2.0849    1.4569 C   0  0  0  0  0
    1.4699    3.4612    1.5872 O   0  0  0  0  0
    0.6213    4.2121    0.7677 N   0  0  0  0  0
   -0.4958    4.8058    1.2705 C   0  0  0  0  0
   -0.9395    4.7431    2.4065 O   0  0  0  0  0
   -1.1117    5.6076    0.1574 C   0  0  0  0  0
   -1.2219    7.1128    0.4631 C   0  0  0  0  0
    0.2201    7.5959    0.2538 C   0  0  0  0  0
    0.3080    7.0459   -1.1766 C   0  0  0  0  0
   -0.0499    5.5601   -0.9806 C   0  0  0  0  0
    1.0688    4.7302   -0.4097 C   0  0  0  0  0
    2.1664    4.5932   -0.9289 O   0  0  0  0  0
   -0.9272    7.7180   -1.7400 C   0  0  0  0  0
   -1.8434    7.7578   -0.7580 C   0  0  0  0  0
    2.3761    1.4000    3.3906 O   0  0  0  0  0
    3.1039   -4.4811   -0.7979 C   0  0  0  0  0
    2.3429   -5.4142   -1.5222 C   0  0  0  0  0
    2.8224   -6.6979   -1.7962 C   0  0  0  0  0
    4.0799   -7.0783   -1.3419 C   0  0  0  0  0
    4.8528   -6.1734   -0.6201 C   0  0  0  0  0
    4.3698   -4.8861   -0.3566 C   0  0  0  0  0
    0.2482   -1.7518   -0.8152 H   0  0  0  0  0
   -0.1571   -1.7700    0.8813 H   0  0  0  0  0
    0.6879   -3.9539    0.0716 H   0  0  0  0  0
    1.7336   -3.3263    1.3550 H   0  0  0  0  0
    3.9637   -2.1608    0.6474 H   0  0  0  0  0
    4.3190   -2.1007   -1.0926 H   0  0  0  0  0
    3.4504    0.0867   -0.3033 H   0  0  0  0  0
    2.4425   -0.6312   -1.5336 H   0  0  0  0  0
    2.6474   -0.9508    2.1529 H   0  0  0  0  0
    0.9735   -0.5309    2.3862 H   0  0  0  0  0
    3.1470    1.4364    1.5063 H   0  0  0  0  0
    0.1615    1.9383    2.0410 H   0  0  0  0  0
    0.8745    1.8684    0.4015 H   0  0  0  0  0
   -2.0600    5.1497   -0.1441 H   0  0  0  0  0
   -1.6632    7.3946    1.4196 H   0  0  0  0  0
    0.3236    8.6879    0.3063 H   0  0  0  0  0
    0.9414    7.1482    0.9449 H   0  0  0  0  0
    1.2416    7.2685   -1.6943 H   0  0  0  0  0
   -0.4367    5.0799   -1.8863 H   0  0  0  0  0
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   -2.8540    8.1327   -0.8303 H   0  0  0  0  0
    2.4355    2.3671    3.5093 H   0  0  0  0  0
    1.3698   -5.1249   -1.9121 H   0  0  0  0  0
    2.2158   -7.3905   -2.3729 H   0  0  0  0  0
    4.4591   -8.0739   -1.5544 H   0  0  0  0  0
    5.8362   -6.4648   -0.2613 H   0  0  0  0  0
    5.0006   -4.2138    0.2159 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 43  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2261429

>  <PubChem CID>
25032872

>  <Formula>
C22H27N3O4

>  <Molecular Weight>
397.475000

>  <IUPAC Name>


>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC(CON2C(=O)C3C4CC(C3C2=O)C=C4)O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC(CON2C(=O)C3C4CC(C3C2=O)C=C4)O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H27N3O4/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-29-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18-20,26H,8-14H2

>  <InChI Key>
GHDNAOMLMMZWQC-UHFFFAOYSA-N

