
 CHEMBL20644

 64 70  0  0  0  0  0  0  0  0999 V2000
    0.8385   -0.2083    0.2484 C   0  0  0  0  0
    2.3038   -0.2025    0.0285 C   0  0  0  0  0
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    4.7114   -3.5700   -1.4538 C   0  0  0  0  0
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    4.8379   -4.6109   -2.5176 C   0  0  0  0  0
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    3.9820   -6.0894   -4.2379 C   0  0  0  0  0
    3.7658   -5.0816   -3.2894 C   0  0  0  0  0
    2.1664   -4.4322   -3.1956 Cl  0  0  0  0  0
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    0.5986   -0.4238    1.2933 H   0  0  0  0  0
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    3.1554   -6.4672   -4.8363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
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  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
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 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20644

>  <PubChem CID>
44273441

>  <Formula>
C31H26ClN5S

>  <Molecular Weight>
536.094000

>  <IUPAC Name>


>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=C(CCCCC5)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=C(CCCCC5)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <InChI Std. ID>
InChI=1S/C31H26ClN5S/c1-20-34-35-29-19-33-30(24-13-5-7-14-26(24)32)25-18-21(38-31(25)37(20)29)10-9-17-36-27-15-4-2-3-11-22(27)23-12-6-8-16-28(23)36/h5-8,12-14,16,18H,2-4,11,15,17,19H2,1H3

>  <InChI Key>
ACOAOQXYMXNUDR-UHFFFAOYSA-N

