
 CHEMBL575605

 65 71  0  0  0  0  0  0  0  0999 V2000
    4.9041    2.5570   -5.8853 C   0  0  0  0  0
    5.9363    2.5890   -4.9497 C   0  0  0  0  0
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    9.6164   -7.1667    0.3697 C   0  0  0  0  0
   10.3173   -8.1835    0.3525 O   0  0  0  0  0
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   10.0350   -5.5845    2.2742 C   0  0  0  0  0
    8.9675   -4.8257    2.7750 C   0  0  0  0  0
    8.7687   -4.6631    4.1557 C   0  0  0  0  0
    7.6739   -3.9388    4.6542 C   0  0  0  0  0
    7.4827   -3.7916    6.0286 C   0  0  0  0  0
    8.3888   -4.3581    6.9205 C   0  0  0  0  0
    9.4836   -5.0791    6.4398 C   0  0  0  0  0
    9.6829   -5.2465    5.0595 C   0  0  0  0  0
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   10.9323   -6.1613    3.1796 C   0  0  0  0  0
    5.0480    2.9967   -6.8686 H   0  0  0  0  0
    6.8859    3.0528   -5.2040 H   0  0  0  0  0
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    2.5508    0.9243   -4.0614 H   0  0  0  0  0
    2.8851    1.9292   -6.2911 H   0  0  0  0  0
    3.2910    0.8921   -1.6904 H   0  0  0  0  0
    4.9212    1.3547   -1.2452 H   0  0  0  0  0
    5.8165   -0.7634   -2.2721 H   0  0  0  0  0
    4.1919   -1.2305   -2.7471 H   0  0  0  0  0
    3.4721   -1.2747   -0.3451 H   0  0  0  0  0
    5.0921   -0.7685    0.1601 H   0  0  0  0  0
    3.0896   -3.7304   -0.8613 H   0  0  0  0  0
    1.6674   -8.9135   -0.8931 H   0  0  0  0  0
    1.0704  -11.5825   -0.8038 H   0  0  0  0  0
    3.5184  -12.8113   -0.4246 H   0  0  0  0  0
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    8.2753   -4.3494    2.0847 H   0  0  0  0  0
    6.9575   -3.4885    3.9703 H   0  0  0  0  0
    6.6272   -3.2344    6.4009 H   0  0  0  0  0
    8.2439   -4.2412    7.9913 H   0  0  0  0  0
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   11.4817   -6.4418    5.2343 H   0  0  0  0  0
   11.7675   -6.7601    2.8197 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
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  6 45  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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 40 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575605

>  <PubChem CID>
45482084

>  <Formula>
C31H25N7O2

>  <Molecular Weight>
527.588000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)NC(=O)CC6=CC7=CC=CC=C7C=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)NC(=O)CC6=CC7=CC=CC=C7C=C6

>  <InChI Std. ID>
InChI=1S/C31H25N7O2/c39-27(19-22-14-15-23-11-4-5-12-24(23)18-22)32-31-34-28-25(30-33-29(36-38(30)31)26-13-7-17-40-26)20-37(35-28)16-6-10-21-8-2-1-3-9-21/h1-5,7-9,11-15,17-18,20H,6,10,16,19H2,(H,32,34,35,39)

>  <InChI Key>
AFUJBRCTPIZSNN-UHFFFAOYSA-N

