
 CHEMBL3647016

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2041    0.6857    2.1865 C   0  0  0  0  0
    2.3209    0.2713    1.2669 C   0  0  0  0  0
    2.8586    1.0868    0.2492 C   0  0  0  0  0
    3.8519    0.5153   -0.5843 C   0  0  0  0  0
    4.3100   -0.8056   -0.4480 C   0  0  0  0  0
    3.7976   -1.5661    0.6011 C   0  0  0  0  0
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    5.3547   -1.4128   -1.3669 C   0  0  0  0  0
    5.2066   -0.9942   -2.8340 C   0  0  0  0  0
    6.7649   -1.1062   -0.8595 C   0  0  0  0  0
    2.5090    2.4192   -0.0183 N   0  0  0  0  0
    2.0947    3.3129    1.0640 C   0  0  0  0  0
    2.3689    4.7559    0.6591 C   0  0  0  0  0
    1.7913    5.0661   -0.6948 C   0  0  0  0  0
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    1.7887    2.6089   -1.2954 C   0  0  0  0  0
    1.2222    4.5013   -2.8721 C   0  0  0  0  0
    1.0597    5.7965   -3.2016 N   0  0  0  0  0
    1.2369    6.7045   -2.2226 C   0  0  0  0  0
    1.5692    6.3712   -0.9674 N   0  0  0  0  0
    1.0172    8.1221   -2.5462 C   0  0  0  0  0
    0.0023    8.5898   -3.4669 C   0  0  0  0  0
   -0.1681    9.9661   -3.8459 C   0  0  0  0  0
    0.6003   11.0188   -3.3360 C   0  0  0  0  0
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    2.4226   11.4140   -1.7459 N   0  0  0  0  0
    3.1249   10.5818   -0.9774 N   0  0  0  0  0
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    1.7627    9.2223   -2.0235 C   0  0  0  0  0
    3.5352    8.2710   -0.2803 C   0  0  0  0  0
   -0.9650    7.6202   -4.1173 C   0  0  0  0  0
    0.9704    3.5236   -3.8165 O   0  0  0  0  0
    0.8353    3.9892   -5.1648 C   0  0  0  0  0
    2.2137    4.1661   -5.8151 C   0  0  0  0  0
    2.1012    4.5762   -7.2199 N   0  0  0  0  0
    3.4188    4.6581   -7.8384 C   0  0  0  0  0
    1.5635    1.3853    2.9447 H   0  0  0  0  0
    0.7837   -0.1755    2.7187 H   0  0  0  0  0
    0.3785    1.1208    1.6174 H   0  0  0  0  0
    4.2944    1.1476   -1.3525 H   0  0  0  0  0
    4.1451   -2.5818    0.7698 H   0  0  0  0  0
    2.4363   -1.6644    2.2441 H   0  0  0  0  0
    5.2237   -2.5032   -1.3492 H   0  0  0  0  0
    5.4074    0.0716   -2.9837 H   0  0  0  0  0
    4.1957   -1.2043   -3.2017 H   0  0  0  0  0
    5.9129   -1.5485   -3.4635 H   0  0  0  0  0
    6.9608   -0.0280   -0.8419 H   0  0  0  0  0
    7.5178   -1.5768   -1.5002 H   0  0  0  0  0
    6.9077   -1.4878    0.1566 H   0  0  0  0  0
    2.6612    3.1124    1.9801 H   0  0  0  0  0
    1.0248    3.1987    1.2743 H   0  0  0  0  0
    3.4499    4.9282    0.6082 H   0  0  0  0  0
    1.9561    5.4378    1.4105 H   0  0  0  0  0
    0.7987    2.1388   -1.2302 H   0  0  0  0  0
    2.3417    2.1363   -2.1151 H   0  0  0  0  0
   -0.9443   10.2228   -4.5688 H   0  0  0  0  0
    0.4601   12.0517   -3.6236 H   0  0  0  0  0
    3.8337   10.9853   -0.3755 H   0  0  0  0  0
    4.4078    8.7283    0.2052 H   0  0  0  0  0
    3.9134    7.4449   -0.8906 H   0  0  0  0  0
    2.9012    7.8879    0.5249 H   0  0  0  0  0
   -1.8509    8.1403   -4.4986 H   0  0  0  0  0
   -1.3334    6.8840   -3.3959 H   0  0  0  0  0
   -0.4831    7.1216   -4.9630 H   0  0  0  0  0
    0.2152    4.8893   -5.2369 H   0  0  0  0  0
    0.2869    3.2068   -5.7030 H   0  0  0  0  0
    2.7526    3.2133   -5.7405 H   0  0  0  0  0
    2.8008    4.9016   -5.2518 H   0  0  0  0  0
    1.6594    5.4960   -7.2602 H   0  0  0  0  0
    3.9099    3.6800   -7.8498 H   0  0  0  0  0
    4.0626    5.3768   -7.3208 H   0  0  0  0  0
    3.3144    4.9861   -8.8767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  7 42  1  0  0  0
  8 10  1  0  0  0
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 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3647016

>  <PubChem CID>
71240458

>  <Formula>
C29H36N6O

>  <Molecular Weight>
484.648000

>  <IUPAC Name>
2-[[2-(3,5-dimethyl-2H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylethanamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=NC(=N3)C4=C(C=CC5=NNC(=C54)C)C)OCCNC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=NC(=N3)C4=C(C=CC5=NNC(=C54)C)C)OCCNC

>  <InChI Std. ID>
InChI=1S/C29H36N6O/c1-17(2)21-9-7-18(3)25(15-21)35-13-11-23-22(16-35)29(36-14-12-30-6)32-28(31-23)26-19(4)8-10-24-27(26)20(5)33-34-24/h7-10,15,17,30H,11-14,16H2,1-6H3,(H,33,34)

>  <InChI Key>
APRNALLIVKLJEC-UHFFFAOYSA-N

