
 CHEMBL2024599

 74 80  0  0  0  0  0  0  0  0999 V2000
    3.3243   -2.2558    2.0404 C   0  0  0  0  0
    3.0979   -1.2106    0.9903 C   0  0  0  0  0
    2.0585   -1.2679    0.0490 C   0  0  0  0  0
    1.8335   -0.2841   -0.9064 C   0  0  0  0  0
    2.6718    0.8423   -0.9498 C   0  0  0  0  0
    3.7133    0.9566   -0.0142 C   0  0  0  0  0
    3.9127   -0.0634    0.9308 C   0  0  0  0  0
    4.6238    2.1623   -0.0339 C   0  0  0  0  0
    3.9370    3.5177    0.2224 C   0  0  0  0  0
    3.2259    3.6841    1.5547 C   0  0  0  0  0
    3.6994    3.1130    2.7363 C   0  0  0  0  0
    3.0213    3.3430    3.9427 C   0  0  0  0  0
    3.4404    2.7680    5.1543 C   0  0  0  0  0
    2.7497    3.0232    6.3415 C   0  0  0  0  0
    1.6363    3.8596    6.3358 C   0  0  0  0  0
    1.2057    4.4368    5.1414 C   0  0  0  0  0
    1.8905    4.1785    3.9404 C   0  0  0  0  0
    1.5028    4.7211    2.7173 C   0  0  0  0  0
    2.1351    4.4931    1.5438 N   0  0  0  0  0
    4.9740    4.5221    0.1946 O   0  0  0  0  0
    4.9148    5.4468   -0.7930 C   0  0  0  0  0
    4.0995    5.4283   -1.7079 O   0  0  0  0  0
    5.9032    6.4159   -0.6633 N   0  0  0  0  0
    6.0556    7.3732   -1.7453 C   0  0  0  0  0
    6.7417    8.6679   -1.3084 C   0  0  0  0  0
    8.0305    8.4417   -0.4920 C   0  0  0  0  0
    7.6739    7.4964    0.6749 C   0  0  0  0  0
    7.0728    6.1906    0.1809 C   0  0  0  0  0
    9.2270    7.9938   -1.2502 N   0  0  0  0  0
    9.2935    8.2196   -2.6927 C   0  0  0  0  0
   10.4251    7.5007   -3.3575 C   0  0  0  0  0
   10.4164    7.1870   -4.7212 C   0  0  0  0  0
   11.5378    6.5987   -5.3085 C   0  0  0  0  0
   12.6748    6.3405   -4.5416 C   0  0  0  0  0
   12.6912    6.6647   -3.1847 C   0  0  0  0  0
   11.5604    7.2349   -2.6038 C   0  0  0  0  0
   11.5446    7.5657   -1.2543 N   0  0  0  0  0
   10.4392    7.9623   -0.5556 C   0  0  0  0  0
   10.5593    8.2220    0.6400 O   0  0  0  0  0
    0.7124   -0.7408   -1.6339 C   0  0  0  0  0
    0.2512   -1.9128   -1.1905 N   0  0  0  0  0
    1.0778   -2.2023   -0.1701 N   0  0  0  0  0
    4.3422   -2.2058    2.4402 H   0  0  0  0  0
    3.1837   -3.2578    1.6223 H   0  0  0  0  0
    2.6187   -2.1131    2.8649 H   0  0  0  0  0
    2.5034    1.6123   -1.6979 H   0  0  0  0  0
    4.7279    0.0304    1.6479 H   0  0  0  0  0
    5.1166    2.1967   -1.0162 H   0  0  0  0  0
    5.4550    2.0230    0.6704 H   0  0  0  0  0
    3.1913    3.6830   -0.5648 H   0  0  0  0  0
    4.5925    2.4987    2.7324 H   0  0  0  0  0
    4.3085    2.1130    5.1819 H   0  0  0  0  0
    3.0832    2.5696    7.2712 H   0  0  0  0  0
    1.1022    4.0618    7.2606 H   0  0  0  0  0
    0.3352    5.0883    5.1497 H   0  0  0  0  0
    0.6429    5.3803    2.6407 H   0  0  0  0  0
    5.0722    7.6170   -2.1624 H   0  0  0  0  0
    6.6151    6.8672   -2.5383 H   0  0  0  0  0
    6.9201    9.3143   -2.1742 H   0  0  0  0  0
    6.0361    9.2177   -0.6694 H   0  0  0  0  0
    8.3122    9.4129   -0.0613 H   0  0  0  0  0
    8.5315    7.2700    1.3123 H   0  0  0  0  0
    6.9407    7.9996    1.3191 H   0  0  0  0  0
    7.7995    5.6203   -0.4098 H   0  0  0  0  0
    6.8106    5.5759    1.0478 H   0  0  0  0  0
    9.3995    9.2980   -2.8604 H   0  0  0  0  0
    8.3683    7.8750   -3.1550 H   0  0  0  0  0
    9.5440    7.4040   -5.3331 H   0  0  0  0  0
   11.5293    6.3501   -6.3670 H   0  0  0  0  0
   13.5492    5.8880   -5.0028 H   0  0  0  0  0
   13.5800    6.4607   -2.5954 H   0  0  0  0  0
   12.3792    7.4548   -0.6953 H   0  0  0  0  0
    0.2159   -0.2620   -2.4673 H   0  0  0  0  0
    0.9226   -3.0622    0.3423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  7  1  0  0  0
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  4 40  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2024599

>  <PubChem CID>
11295951

>  <Formula>
C33H32N6O3

>  <Molecular Weight>
560.658000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(C3=CC4=CC=CC=C4C=N3)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(C3=CC4=CC=CC=C4C=N3)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O)C=NN2

>  <InChI Std. ID>
InChI=1S/C33H32N6O3/c1-21-14-22(15-26-19-35-37-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)42-33(41)38-12-10-27(11-13-38)39-20-25-8-4-5-9-28(25)36-32(39)40/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,37)(H,36,40)

>  <InChI Key>
BOVHPYCITWCKTH-UHFFFAOYSA-N

