
 CHEMBL2024595

 68 73  0  0  0  0  0  0  0  0999 V2000
   -1.3298    1.4194    0.1647 C   0  0  0  0  0
    0.1023    1.2687   -0.2509 C   0  0  0  0  0
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    3.1169    3.5370   -1.0006 C   0  0  0  0  0
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    4.1243    3.5109    1.3525 C   0  0  0  0  0
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    3.9038    3.7622    2.7072 C   0  0  0  0  0
    6.8338    0.4872    1.2744 Br  0  0  0  0  0
    4.2034    5.4781    0.0216 O   0  0  0  0  0
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    4.0446    8.4503   -2.0101 C   0  0  0  0  0
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    6.2626    9.7311   -1.7084 C   0  0  0  0  0
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    7.0843    9.4826   -2.9212 N   0  0  0  0  0
    6.4871    9.6297   -4.2470 C   0  0  0  0  0
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    6.8826    8.9410   -6.6563 C   0  0  0  0  0
    7.7627    8.6533   -7.7025 C   0  0  0  0  0
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    9.6394    8.9426   -6.2098 C   0  0  0  0  0
    8.7517    9.2189   -5.1697 C   0  0  0  0  0
    9.2281    9.5237   -3.9023 N   0  0  0  0  0
    8.4569    9.6927   -2.7910 C   0  0  0  0  0
    9.0126    9.9803   -1.7317 O   0  0  0  0  0
    2.2118   -1.4980   -1.0936 C   0  0  0  0  0
    1.1107   -2.2008   -0.8165 N   0  0  0  0  0
    0.2191   -1.2532   -0.4756 N   0  0  0  0  0
   -1.4951    2.3704    0.6816 H   0  0  0  0  0
   -1.6169    0.6181    0.8531 H   0  0  0  0  0
   -1.9793    1.3805   -0.7149 H   0  0  0  0  0
    3.8606    0.9425   -1.3887 H   0  0  0  0  0
    0.4896    3.3908   -0.2712 H   0  0  0  0  0
    2.6241    4.1783   -1.7418 H   0  0  0  0  0
    4.0753    3.2788   -1.4718 H   0  0  0  0  0
    2.4263    4.6544    0.7416 H   0  0  0  0  0
    5.9930    1.4034    3.9572 H   0  0  0  0  0
    4.4203    3.1764    4.7167 H   0  0  0  0  0
    3.2093    4.5347    3.0244 H   0  0  0  0  0
    2.9591    8.5943   -1.9564 H   0  0  0  0  0
    4.2471    7.9802   -2.9778 H   0  0  0  0  0
    4.4596   10.4414   -2.7465 H   0  0  0  0  0
    4.3201   10.3076   -1.0090 H   0  0  0  0  0
    6.5774   10.7254   -1.3606 H   0  0  0  0  0
    7.6349    8.5851   -0.4120 H   0  0  0  0  0
    6.1672    9.1462    0.3647 H   0  0  0  0  0
    6.3245    6.8897   -1.7044 H   0  0  0  0  0
    6.1379    6.7261    0.0443 H   0  0  0  0  0
    6.2165   10.6842   -4.3763 H   0  0  0  0  0
    5.5872    9.0146   -4.2910 H   0  0  0  0  0
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    7.3746    8.4370   -8.6953 H   0  0  0  0  0
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   10.2223    9.5985   -3.7394 H   0  0  0  0  0
    3.1064   -2.0203   -1.4047 H   0  0  0  0  0
   -0.7153   -1.5466   -0.2166 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  7  1  0  0  0
  2  3  2  0  0  0
  3 39  1  0  0  0
  3  4  1  0  0  0
  4 37  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2024595

>  <PubChem CID>
11786642

>  <Formula>
C29H29BrN6O3

>  <Molecular Weight>
589.494000

>  <IUPAC Name>
[1-(6-bromopyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C29H29BrN6O3/c1-18-13-19(14-21-16-31-34-27(18)21)15-25(24-7-4-8-26(30)32-24)39-29(38)35-11-9-22(10-12-35)36-17-20-5-2-3-6-23(20)33-28(36)37/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,34)(H,33,37)

>  <InChI Key>
CPXKATNSXAJTHU-UHFFFAOYSA-N

