
 CHEMBL2022599

 77 83  0  0  0  0  0  0  0  0999 V2000
    9.0424    2.2024   -2.2868 C   0  0  0  0  0
    7.6105    1.7797   -2.1583 C   0  0  0  0  0
    6.9821    0.8957   -3.0506 C   0  0  0  0  0
    5.6629    0.4799   -2.9160 C   0  0  0  0  0
    4.9004    0.9432   -1.8295 C   0  0  0  0  0
    5.4999    1.7970   -0.8869 C   0  0  0  0  0
    6.8291    2.2094   -1.0683 C   0  0  0  0  0
    4.7360    2.2144    0.3535 C   0  0  0  0  0
    3.8445    3.4576    0.1813 C   0  0  0  0  0
    2.9447    3.6909    1.3976 C   0  0  0  0  0
    2.9785    2.7888    2.4080 N   0  0  0  0  0
    2.2084    3.0258    3.4872 C   0  0  0  0  0
    1.3974    4.1386    3.6252 C   0  0  0  0  0
    1.3392    5.0790    2.5907 C   0  0  0  0  0
    2.1249    4.8242    1.4549 C   0  0  0  0  0
    0.4978    6.2923    2.7022 C   0  0  0  0  0
   -0.7519    6.2610    3.3377 C   0  0  0  0  0
   -1.4973    7.4269    3.4404 C   0  0  0  0  0
   -1.0980    8.6174    2.9535 N   0  0  0  0  0
    0.1013    8.6421    2.3396 C   0  0  0  0  0
    0.9187    7.5296    2.1941 C   0  0  0  0  0
    4.6854    4.6319    0.0615 O   0  0  0  0  0
    4.4417    5.4237   -1.0178 C   0  0  0  0  0
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    4.8128    7.6423   -1.9843 C   0  0  0  0  0
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    5.3488    8.3698    0.8159 C   0  0  0  0  0
    5.8864    7.0995    0.1804 C   0  0  0  0  0
    6.3824   10.2473   -0.4662 N   0  0  0  0  0
    7.1449   10.0200   -1.6858 C   0  0  0  0  0
    8.5374   10.5591   -1.6659 C   0  0  0  0  0
    9.4861   10.1643   -2.6176 C   0  0  0  0  0
   10.7684   10.7122   -2.5950 C   0  0  0  0  0
   11.1004   11.6696   -1.6367 C   0  0  0  0  0
   10.1515   12.0772   -0.6975 C   0  0  0  0  0
    8.8785   11.5101   -0.7153 C   0  0  0  0  0
    7.9327   11.8686    0.2378 N   0  0  0  0  0
    6.7331   11.2484    0.4253 C   0  0  0  0  0
    6.0402   11.5729    1.3891 O   0  0  0  0  0
    5.4505   -0.3907   -4.0089 C   0  0  0  0  0
    6.5341   -0.5328   -4.7763 N   0  0  0  0  0
    7.4428    0.2530   -4.1723 N   0  0  0  0  0
    9.2573    3.0790   -1.6674 H   0  0  0  0  0
    9.2716    2.4652   -3.3244 H   0  0  0  0  0
    9.7005    1.3858   -1.9735 H   0  0  0  0  0
    3.8740    0.6086   -1.7061 H   0  0  0  0  0
    7.2785    2.8696   -0.3262 H   0  0  0  0  0
    5.4569    2.3784    1.1671 H   0  0  0  0  0
    4.1291    1.3510    0.6599 H   0  0  0  0  0
    3.1880    3.3082   -0.6858 H   0  0  0  0  0
    2.2673    2.2762    4.2711 H   0  0  0  0  0
    0.8340    4.2649    4.5435 H   0  0  0  0  0
    2.1050    5.5077    0.6104 H   0  0  0  0  0
   -1.1590    5.3423    3.7471 H   0  0  0  0  0
   -2.4653    7.4289    3.9335 H   0  0  0  0  0
    0.4049    9.6128    1.9573 H   0  0  0  0  0
    1.8787    7.6466    1.7029 H   0  0  0  0  0
    4.0641    7.2826   -2.6981 H   0  0  0  0  0
    5.7462    7.7180   -2.5475 H   0  0  0  0  0
    4.3597    9.7459   -2.2438 H   0  0  0  0  0
    3.3092    8.8804   -1.1392 H   0  0  0  0  0
    4.4590   10.2227    0.2723 H   0  0  0  0  0
    6.0160    8.6945    1.6225 H   0  0  0  0  0
    4.3800    8.1406    1.2813 H   0  0  0  0  0
    6.8913    7.2545   -0.2265 H   0  0  0  0  0
    5.9697    6.3156    0.9446 H   0  0  0  0  0
    6.5929   10.4736   -2.5163 H   0  0  0  0  0
    7.2233    8.9434   -1.8348 H   0  0  0  0  0
    9.2321    9.4281   -3.3768 H   0  0  0  0  0
   11.5080   10.3948   -3.3264 H   0  0  0  0  0
   12.1003   12.0955   -1.6195 H   0  0  0  0  0
   10.4222   12.8192    0.0478 H   0  0  0  0  0
    8.1599   12.5605    0.9387 H   0  0  0  0  0
    4.5509   -0.9335   -4.2683 H   0  0  0  0  0
    8.3719    0.3052   -4.5724 H   0  0  0  0  0
  1  2  1  0  0  0
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  9 22  1  0  0  0
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 44 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022599

>  <PubChem CID>
70689756

>  <Formula>
C34H33N7O3

>  <Molecular Weight>
587.684000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=CC(=C3)C4=CC=NC=C4)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC=CC(=C3)C4=CC=NC=C4)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O)C=NN2

>  <InChI Std. ID>
InChI=1S/C34H33N7O3/c1-22-16-23(17-27-20-37-39-32(22)27)18-31(30-19-25(8-13-36-30)24-6-11-35-12-7-24)44-34(43)40-14-9-28(10-15-40)41-21-26-4-2-3-5-29(26)38-33(41)42/h2-8,11-13,16-17,19-20,28,31H,9-10,14-15,18,21H2,1H3,(H,37,39)(H,38,42)

>  <InChI Key>
CSXMXFZBUVVXPK-UHFFFAOYSA-N

