
 CHEMBL1771248

 58 62  0  0  0  0  0  0  0  0999 V2000
    4.7973    4.3472    3.4298 C   0  0  0  0  0
    5.0577    4.0841    1.9541 C   0  0  0  0  0
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   -8.4893    9.8461   -3.9464 C   0  0  0  0  0
   -7.2846   10.1783   -4.5374 C   0  0  0  0  0
   -6.1260    9.5560   -4.0719 C   0  0  0  0  0
    4.9605    3.4342    4.0113 H   0  0  0  0  0
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    5.4669    5.1217    3.8185 H   0  0  0  0  0
    4.4074    3.2725    1.6046 H   0  0  0  0  0
    6.0856    3.7283    1.8158 H   0  0  0  0  0
    2.7499    4.8888    0.8630 H   0  0  0  0  0
    4.1910    8.5037   -1.0109 H   0  0  0  0  0
    6.4440    8.0259   -0.1502 H   0  0  0  0  0
    6.8694    6.0085    1.2102 H   0  0  0  0  0
    1.9626    7.9536   -1.1446 H   0  0  0  0  0
    0.6501    8.2034   -2.5416 H   0  0  0  0  0
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  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  1  0  0  0
  2 38  1  0  0  0
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  3  4  2  0  0  0
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  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771248

>  <PubChem CID>
54580548

>  <Formula>
C27H24FN5O

>  <Molecular Weight>
453.521000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4F)C5=CN=CC=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4F)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H24FN5O/c1-2-18-7-5-9-20(15-18)30-27(34)33-14-12-24-22(17-33)25(21-10-3-4-11-23(21)28)32-26(31-24)19-8-6-13-29-16-19/h3-11,13,15-16H,2,12,14,17H2,1H3,(H,30,34)

>  <InChI Key>
CSFISZYPQCOGEX-UHFFFAOYSA-N

