
 CHEMBL1771443

 61 65  0  0  0  0  0  0  0  0999 V2000
    5.8307   10.0655    0.7063 C   0  0  0  0  0
    4.6628    9.4882    1.4923 C   0  0  0  0  0
    4.1137    8.2238    0.8780 C   0  0  0  0  0
    2.8508    8.2187    0.2613 C   0  0  0  0  0
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    3.0640    5.8593   -0.1952 C   0  0  0  0  0
    4.3299    5.8587    0.3920 C   0  0  0  0  0
    4.8519    7.0347    0.9273 C   0  0  0  0  0
    1.0475    6.9688   -0.8815 N   0  0  0  0  0
    0.3647    8.0155   -1.4623 C   0  0  0  0  0
    0.8270    9.1333   -1.6639 O   0  0  0  0  0
   -0.9316    7.6647   -1.8726 N   0  0  0  0  0
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   -4.9415    7.2131   -3.0117 N   0  0  0  0  0
   -5.8291    6.5953   -2.2178 C   0  0  0  0  0
   -5.5079    6.0771   -1.0202 N   0  0  0  0  0
   -4.2243    6.1216   -0.5908 C   0  0  0  0  0
   -3.2365    6.7550   -1.3570 C   0  0  0  0  0
   -1.7812    6.8686   -0.9701 C   0  0  0  0  0
   -4.0209    5.4138    0.7173 C   0  0  0  0  0
   -3.1867    5.9586    1.7171 C   0  0  0  0  0
   -2.9167    5.2969    2.9211 C   0  0  0  0  0
   -3.5246    4.0841    3.1974 C   0  0  0  0  0
   -4.4213    3.5503    2.2808 C   0  0  0  0  0
   -4.6826    4.1942    1.0509 C   0  0  0  0  0
   -5.7324    3.5554    0.1704 C   0  0  0  0  0
   -7.2202    6.4471   -2.7212 C   0  0  0  0  0
   -7.6060    6.9576   -3.9665 C   0  0  0  0  0
   -8.9169    6.7896   -4.4101 C   0  0  0  0  0
   -9.8230    6.1145   -3.6060 C   0  0  0  0  0
   -9.3780    5.6316   -2.3888 C   0  0  0  0  0
   -8.1138    5.7788   -1.9356 N   0  0  0  0  0
    6.1859   10.9858    1.1814 H   0  0  0  0  0
    5.5365   10.3038   -0.3211 H   0  0  0  0  0
    6.6717    9.3655    0.6626 H   0  0  0  0  0
    3.8725   10.2447    1.5682 H   0  0  0  0  0
    4.9778    9.2738    2.5212 H   0  0  0  0  0
    2.2782    9.1424    0.2306 H   0  0  0  0  0
    2.6789    4.9293   -0.6038 H   0  0  0  0  0
    4.9099    4.9405    0.4327 H   0  0  0  0  0
    5.8366    7.0185    1.3893 H   0  0  0  0  0
    0.7640    6.0600   -1.2102 H   0  0  0  0  0
   -0.9073    9.1348   -3.3738 H   0  0  0  0  0
   -2.0092    9.4390   -2.0210 H   0  0  0  0  0
   -2.3013    7.2574   -4.1800 H   0  0  0  0  0
   -3.2504    8.7517   -4.0820 H   0  0  0  0  0
   -1.6945    7.3823   -0.0116 H   0  0  0  0  0
   -1.3463    5.8683   -0.8803 H   0  0  0  0  0
   -2.7543    6.9470    1.6055 H   0  0  0  0  0
   -2.2471    5.7466    3.6500 H   0  0  0  0  0
   -3.3323    3.5719    4.1361 H   0  0  0  0  0
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   -6.6379    4.1708    0.1539 H   0  0  0  0  0
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   -6.8904    7.4825   -4.5933 H   0  0  0  0  0
   -9.2223    7.1838   -5.3752 H   0  0  0  0  0
  -10.8504    5.9676   -3.9190 H   0  0  0  0  0
  -10.0465    5.0952   -1.7215 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  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 22 27  1  0  0  0
 23 24  1  0  0  0
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 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771443

>  <PubChem CID>
54586444

>  <Formula>
C28H27N5O

>  <Molecular Weight>
449.558000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CC=CC=N5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4C)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C28H27N5O/c1-3-20-10-8-11-21(17-20)30-28(34)33-16-14-24-23(18-33)26(22-12-5-4-9-19(22)2)32-27(31-24)25-13-6-7-15-29-25/h4-13,15,17H,3,14,16,18H2,1-2H3,(H,30,34)

>  <InChI Key>
GPHPDJSZJCSVCJ-UHFFFAOYSA-N

