
 CHEMBL2430166

 90 97  0  0  0  0  0  0  0  0999 V2000
    8.4420    3.8046   -3.3771 C   0  0  0  0  0
    7.1659    3.1019   -3.0256 C   0  0  0  0  0
    6.3688    2.4000   -3.9450 C   0  0  0  0  0
    5.2068    1.7228   -3.5904 C   0  0  0  0  0
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    4.1198    3.4508    0.5144 C   0  0  0  0  0
    3.5006    3.2277    1.8703 C   0  0  0  0  0
    4.0483    2.5732    2.8800 N   0  0  0  0  0
    3.1189    2.5625    3.8841 C   0  0  0  0  0
    1.9658    3.1846    3.4747 C   0  0  0  0  0
    2.2506    3.6663    2.2266 N   0  0  0  0  0
    1.2962    4.4173    1.4431 C   0  0  0  0  0
    0.0384    4.7745    2.2562 C   0  0  0  0  0
   -0.4152    3.6513    3.1112 N   0  0  0  0  0
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    7.7031    9.9219    0.2543 C   0  0  0  0  0
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    8.9843   11.4547    2.1955 N   0  0  0  0  0
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    4.7331    1.1662   -4.7994 C   0  0  0  0  0
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    6.4985    2.1907   -5.2949 N   0  0  0  0  0
    8.5090    4.7636   -2.8525 H   0  0  0  0  0
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    3.8941    1.1801   -1.9580 H   0  0  0  0  0
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    6.0647    2.4536    0.7870 H   0  0  0  0  0
    4.7540    1.3807    0.3871 H   0  0  0  0  0
    3.3144    3.3764   -0.2266 H   0  0  0  0  0
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    0.4239    2.4457    4.6524 H   0  0  0  0  0
    0.7074    4.1865    4.8506 H   0  0  0  0  0
   -1.6289    4.7898    4.4139 H   0  0  0  0  0
   -2.6655    5.0415    2.1230 H   0  0  0  0  0
   -3.7728    4.4662    3.3316 H   0  0  0  0  0
   -4.0496    3.2002    1.2406 H   0  0  0  0  0
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   -4.5407    1.9590    3.2718 H   0  0  0  0  0
   -3.7358    0.8766    2.1412 H   0  0  0  0  0
   -2.8755    0.6742    4.4917 H   0  0  0  0  0
   -1.6116    1.0946    3.3416 H   0  0  0  0  0
   -3.1106    3.0262    5.1874 H   0  0  0  0  0
   -1.4812    2.4772    5.4348 H   0  0  0  0  0
    4.4761    7.0526   -0.3371 H   0  0  0  0  0
    6.1705    7.4888   -0.3228 H   0  0  0  0  0
    4.8498    9.5575   -0.1978 H   0  0  0  0  0
    3.8205    8.8700    1.0408 H   0  0  0  0  0
    5.1333   10.3944    2.1817 H   0  0  0  0  0
    6.3884    8.8786    3.8087 H   0  0  0  0  0
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    7.3810    7.2733    2.1336 H   0  0  0  0  0
    6.3674    6.4843    3.3472 H   0  0  0  0  0
    7.2608    9.3586   -0.5565 H   0  0  0  0  0
    9.2059    9.7262   -2.0279 H   0  0  0  0  0
   11.4105   10.7660   -2.4254 H   0  0  0  0  0
   12.4864   12.1351   -0.6587 H   0  0  0  0  0
   11.3615   12.4593    1.5204 H   0  0  0  0  0
    9.4071   12.0161    2.9216 H   0  0  0  0  0
    3.8510    0.5593   -4.9575 H   0  0  0  0  0
    7.2392    2.5241   -5.8999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 47  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2430166

>  <PubChem CID>
72191391

>  <Formula>
C37H43N7O3

>  <Molecular Weight>
633.797000

>  <IUPAC Name>
[1-(7-cyclohexyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=C4N3CCN(C4)C5CCCCC5)OC(=O)N6CCC(CC6)C7=CC8=CC=CC=C8NC7=O)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=C4N3CCN(C4)C5CCCCC5)OC(=O)N6CCC(CC6)C7=CC8=CC=CC=C8NC7=O)C=NN2

>  <InChI Std. ID>
InChI=1S/C37H43N7O3/c1-24-17-25(18-28-21-39-41-34(24)28)19-33(35-38-22-30-23-43(15-16-44(30)35)29-8-3-2-4-9-29)47-37(46)42-13-11-26(12-14-42)31-20-27-7-5-6-10-32(27)40-36(31)45/h5-7,10,17-18,20-22,26,29,33H,2-4,8-9,11-16,19,23H2,1H3,(H,39,41)(H,40,45)

>  <InChI Key>
AMWSJQSAVVUQOG-UHFFFAOYSA-N

