
 CHEMBL1771251

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.8763    1.1618    1.8811 C   0  0  0  0  0
    3.7322    1.9713    3.1618 C   0  0  0  0  0
    3.7883    3.4604    2.9213 C   0  0  0  0  0
    2.7482    4.1124    2.2345 C   0  0  0  0  0
    2.7784    5.4941    2.0244 C   0  0  0  0  0
    3.8805    6.2230    2.4883 C   0  0  0  0  0
    4.9161    5.5881    3.1753 C   0  0  0  0  0
    4.8688    4.2132    3.3946 C   0  0  0  0  0
    1.7605    6.2179    1.3646 N   0  0  0  0  0
    0.4892    5.7830    1.0616 C   0  0  0  0  0
    0.0228    4.6945    1.3910 O   0  0  0  0  0
   -0.2903    6.7030    0.3580 N   0  0  0  0  0
    0.1916    7.9392   -0.2587 C   0  0  0  0  0
   -0.5448    8.2579   -1.5503 C   0  0  0  0  0
   -2.0236    8.2984   -1.2988 C   0  0  0  0  0
   -2.7248    9.2075   -2.0001 N   0  0  0  0  0
   -4.0482    9.2410   -1.7918 C   0  0  0  0  0
   -4.7019    8.4110   -0.9613 N   0  0  0  0  0
   -3.9871    7.4953   -0.2620 C   0  0  0  0  0
   -2.5972    7.4120   -0.3982 C   0  0  0  0  0
   -1.7279    6.4071    0.3068 C   0  0  0  0  0
   -4.8166    6.6003    0.6010 C   0  0  0  0  0
   -4.6063    5.2016    0.5497 C   0  0  0  0  0
   -5.3030    4.3020    1.3626 C   0  0  0  0  0
   -6.2762    4.7667    2.2294 C   0  0  0  0  0
   -6.5555    6.1277    2.2701 C   0  0  0  0  0
   -5.8494    7.0560    1.4669 C   0  0  0  0  0
   -6.2691    8.5038    1.6281 C   0  0  0  0  0
   -5.5633    9.1921    2.7838 C   0  0  0  0  0
   -4.8115   10.2863   -2.4804 C   0  0  0  0  0
   -4.3353   10.8883   -3.6456 C   0  0  0  0  0
   -4.9637   11.8810   -4.3292 N   0  0  0  0  0
   -6.1363   12.3124   -3.8233 C   0  0  0  0  0
   -6.7093   11.7954   -2.6758 C   0  0  0  0  0
   -6.0406   10.7697   -2.0074 C   0  0  0  0  0
    3.8772    0.0910    2.1102 H   0  0  0  0  0
    4.8118    1.4006    1.3643 H   0  0  0  0  0
    3.0501    1.3548    1.1891 H   0  0  0  0  0
    4.5259    1.6743    3.8590 H   0  0  0  0  0
    2.7844    1.7256    3.6555 H   0  0  0  0  0
    1.9184    3.5132    1.8693 H   0  0  0  0  0
    3.9418    7.2970    2.3372 H   0  0  0  0  0
    5.7578    6.1672    3.5462 H   0  0  0  0  0
    5.6795    3.7335    3.9388 H   0  0  0  0  0
    1.9049    7.2120    1.3220 H   0  0  0  0  0
    1.2610    7.8635   -0.4791 H   0  0  0  0  0
    0.0548    8.7388    0.4795 H   0  0  0  0  0
   -0.3407    7.4929   -2.3087 H   0  0  0  0  0
   -0.1989    9.2209   -1.9429 H   0  0  0  0  0
   -2.0584    6.2864    1.3445 H   0  0  0  0  0
   -1.8186    5.4433   -0.2080 H   0  0  0  0  0
   -3.8888    4.7756   -0.1481 H   0  0  0  0  0
   -5.0840    3.2383    1.3083 H   0  0  0  0  0
   -6.8272    4.0755    2.8611 H   0  0  0  0  0
   -7.3400    6.4760    2.9405 H   0  0  0  0  0
   -7.3538    8.5413    1.7978 H   0  0  0  0  0
   -6.1260    9.0807    0.7180 H   0  0  0  0  0
   -4.4806    9.2185    2.6287 H   0  0  0  0  0
   -5.7603    8.6798    3.7319 H   0  0  0  0  0
   -5.9211   10.2223    2.8790 H   0  0  0  0  0
   -3.3913   10.5763   -4.0887 H   0  0  0  0  0
   -6.6175   13.1105   -4.3807 H   0  0  0  0  0
   -7.6522   12.1806   -2.3048 H   0  0  0  0  0
   -6.4794   10.3585   -1.1028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771251

>  <PubChem CID>
54585446

>  <Formula>
C29H29N5O

>  <Molecular Weight>
463.585000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4CC)C5=CN=CC=C5

>  <Isomeric SMILES>
CCC1=CC(=CC=C1)NC(=O)N2CCC3=NC(=NC(=C3C2)C4=CC=CC=C4CC)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H29N5O/c1-3-20-9-7-12-23(17-20)31-29(35)34-16-14-26-25(19-34)27(24-13-6-5-10-21(24)4-2)33-28(32-26)22-11-8-15-30-18-22/h5-13,15,17-18H,3-4,14,16,19H2,1-2H3,(H,31,35)

>  <InChI Key>
KXMSYCOPFVTPLB-UHFFFAOYSA-N

