
 CHEMBL2022597

 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.9414    4.1203    1.2113 C   0  0  0  0  0
    0.4760    3.7869    1.5690 C   0  0  0  0  0
    0.8819    2.5967    2.1926 C   0  0  0  0  0
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    4.4681    5.1021   -0.3455 C   0  0  0  0  0
    3.3996    5.2838   -1.4150 C   0  0  0  0  0
    2.8495    6.5210   -1.5565 N   0  0  0  0  0
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    1.6291    3.3540   -4.0469 C   0  0  0  0  0
    1.2893    2.4870   -4.7370 N   0  0  0  0  0
    5.5039    6.0442   -0.6858 O   0  0  0  0  0
    6.7412    5.8120   -0.1953 C   0  0  0  0  0
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    7.6585    6.7637   -0.6277 N   0  0  0  0  0
    7.2231    7.9632   -1.3336 C   0  0  0  0  0
    8.2848    8.6113   -2.2185 C   0  0  0  0  0
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    8.7540    2.6036   -5.3624 C   0  0  0  0  0
    9.6061    2.9448   -6.4119 C   0  0  0  0  0
   10.2860    4.1630   -6.3903 C   0  0  0  0  0
   10.1046    5.0355   -5.3171 C   0  0  0  0  0
   10.7671    6.2542   -5.2868 N   0  0  0  0  0
   10.6615    7.1915   -4.3058 C   0  0  0  0  0
   11.2983    8.2380   -4.4280 O   0  0  0  0  0
    2.1609    1.0337    3.1123 C   0  0  0  0  0
    0.9211    0.5467    3.1992 N   0  0  0  0  0
    0.1710    1.5094    2.6355 N   0  0  0  0  0
   -1.1798    5.1456    1.5124 H   0  0  0  0  0
   -1.6499    3.4540    1.7119 H   0  0  0  0  0
   -1.0832    4.0259    0.1299 H   0  0  0  0  0
    4.2577    2.9912    2.3646 H   0  0  0  0  0
    1.2459    5.6208    0.7422 H   0  0  0  0  0
    4.7450    5.3761    1.7954 H   0  0  0  0  0
    3.5363    6.4211    1.1278 H   0  0  0  0  0
    4.8656    4.0796   -0.4032 H   0  0  0  0  0
    1.5162    7.7074   -2.5869 H   0  0  0  0  0
    0.7288    5.8957   -4.1059 H   0  0  0  0  0
    3.4642    3.2328   -2.0881 H   0  0  0  0  0
    6.8776    8.6752   -0.5742 H   0  0  0  0  0
    6.3525    7.7359   -1.9594 H   0  0  0  0  0
    7.9177    8.6818   -3.2504 H   0  0  0  0  0
    8.3930    9.6516   -1.8818 H   0  0  0  0  0
   10.3710    8.7493   -2.4313 H   0  0  0  0  0
   10.9714    6.9129   -0.7895 H   0  0  0  0  0
   10.2969    8.4114   -0.1986 H   0  0  0  0  0
    9.2855    5.7326    0.1751 H   0  0  0  0  0
    8.8477    7.2184    0.9959 H   0  0  0  0  0
    8.0073    5.9488   -3.1268 H   0  0  0  0  0
    9.3412    5.1721   -2.2140 H   0  0  0  0  0
    7.9124    3.2088   -3.4784 H   0  0  0  0  0
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    9.7400    2.2620   -7.2472 H   0  0  0  0  0
   10.9469    4.4204   -7.2127 H   0  0  0  0  0
   11.3845    6.5117   -6.0441 H   0  0  0  0  0
    2.9826    0.4472    3.5018 H   0  0  0  0  0
   -0.8304    1.3657    2.5825 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
  1 43  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 40  1  0  0  0
  3  4  1  0  0  0
  4 38  1  0  0  0
  4  5  2  0  0  0
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  6  7  2  0  0  0
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 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
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 38 68  1  0  0  0
 39 40  1  0  0  0
 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022597

>  <PubChem CID>
70683458

>  <Formula>
C30H29N7O3

>  <Molecular Weight>
535.608000

>  <IUPAC Name>
[1-(4-cyanopyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=CC(=C3)C#N)OC(=O)N4CCC(CC4)N5CC6=CC=CC=C6NC5=O)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=CC(=C3)C#N)OC(=O)N4CCC(CC4)N5CC6=CC=CC=C6NC5=O)C=NN2

>  <InChI Std. ID>
InChI=1S/C30H29N7O3/c1-19-12-21(13-23-17-33-35-28(19)23)15-27(26-14-20(16-31)6-9-32-26)40-30(39)36-10-7-24(8-11-36)37-18-22-4-2-3-5-25(22)34-29(37)38/h2-6,9,12-14,17,24,27H,7-8,10-11,15,18H2,1H3,(H,33,35)(H,34,38)

>  <InChI Key>
AJIKDRDAPAKMGX-UHFFFAOYSA-N

