
 CHEMBL1771240

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.3915    0.2681    1.8433 C   0  0  0  0  0
    3.1826    0.2335    0.5619 C   0  0  0  0  0
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    3.3894   -3.1989    0.1811 N   0  0  0  0  0
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    4.0857   -7.9524    0.1179 N   0  0  0  0  0
    5.3846   -7.7889    0.4390 C   0  0  0  0  0
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   -5.7305   -1.6230   -1.6762 C   0  0  0  0  0
   -8.1628   -1.9340   -2.2550 C   0  0  0  0  0
   -8.5518   -2.7633   -1.2780 C   0  0  0  0  0
    2.9937    0.7046    2.6476 H   0  0  0  0  0
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    5.4578    0.3544   -2.6002 H   0  0  0  0  0
    4.1746   -1.6823   -2.0841 H   0  0  0  0  0
    0.2780   -0.3768    0.2469 H   0  0  0  0  0
    0.4278   -0.9256   -1.4370 H   0  0  0  0  0
   -2.6026   -2.7696    0.8302 H   0  0  0  0  0
   -1.2575   -2.0369    1.6770 H   0  0  0  0  0
   -1.1234   -4.4239   -0.2568 H   0  0  0  0  0
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    2.2731   -7.0130   -0.1368 H   0  0  0  0  0
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   -9.4916   -3.3014   -1.3598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
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  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771240

>  <PubChem CID>
54584497

>  <Formula>
C28H25N5O

>  <Molecular Weight>
447.542000

>  <IUPAC Name>
N-(3-ethenylphenyl)-4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C2=C3CN(CCC3=NC(=N2)C4=CN=CC=C4)C(=O)NC5=CC=CC(=C5)C=C

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=C3CN(CCC3=NC(=N2)C4=CN=CC=C4)C(=O)NC5=CC=CC(=C5)C=C

>  <InChI Std. ID>
InChI=1S/C28H25N5O/c1-3-20-9-6-11-22(16-20)30-28(34)33-15-13-25-24(18-33)26(23-12-5-4-8-19(23)2)32-27(31-25)21-10-7-14-29-17-21/h3-12,14,16-17H,1,13,15,18H2,2H3,(H,30,34)

>  <InChI Key>
WGEVQWOFROFDCU-UHFFFAOYSA-N

