
 CHEMBL2023191

 74 79  0  0  0  0  0  0  0  0999 V2000
    6.1684    0.4251    5.3000 C   0  0  0  0  0
    6.5431    0.9297    3.9401 C   0  0  0  0  0
    7.8679    1.1702    3.5428 C   0  0  0  0  0
    8.2170    1.6448    2.2846 C   0  0  0  0  0
    7.2091    1.9019    1.3404 C   0  0  0  0  0
    5.8656    1.6775    1.6913 C   0  0  0  0  0
    5.5552    1.2005    2.9735 C   0  0  0  0  0
    4.7678    1.9205    0.6794 C   0  0  0  0  0
    4.0779    3.3053    0.6845 C   0  0  0  0  0
    3.0838    3.5965    1.8088 C   0  0  0  0  0
    2.4695    2.5425    2.3983 N   0  0  0  0  0
    1.5081    2.8084    3.3054 C   0  0  0  0  0
    1.0845    4.0706    3.6680 C   0  0  0  0  0
    1.7254    5.1512    3.0786 C   0  0  0  0  0
    2.7021    4.9051    2.1053 C   0  0  0  0  0
    1.3564    6.5727    3.3262 C   0  0  0  0  0
    1.4256    7.3274    2.3535 O   0  0  0  0  0
    0.9642    7.0282    4.5873 N   0  0  0  0  0
    0.9750    6.2626    5.8245 C   0  0  0  0  0
    0.5276    8.4122    4.7101 C   0  0  0  0  0
    0.7902    1.4120    3.9972 Cl  0  0  0  0  0
    5.0152    4.3520    0.3280 O   0  0  0  0  0
    5.7458    4.9666    1.2917 C   0  0  0  0  0
    5.6411    4.7337    2.4881 O   0  0  0  0  0
    6.5838    5.9431    0.7685 N   0  0  0  0  0
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    7.5030    6.5724    1.6997 C   0  0  0  0  0
    9.9562    7.2816   -0.1456 N   0  0  0  0  0
   11.0535    7.9111    0.4810 C   0  0  0  0  0
   12.1839    7.1153    0.3021 C   0  0  0  0  0
   11.8068    6.0170   -0.4438 N   0  0  0  0  0
   10.4494    6.1028   -0.7547 C   0  0  0  0  0
    9.8561    5.2921   -1.4446 O   0  0  0  0  0
   13.4113    7.3767    0.7495 N   0  0  0  0  0
   13.5053    8.5371    1.4416 C   0  0  0  0  0
   12.4362    9.4116    1.6728 C   0  0  0  0  0
   11.1703    9.0958    1.1714 C   0  0  0  0  0
    9.6261    1.7403    2.3165 C   0  0  0  0  0
   10.1447    1.3588    3.4870 N   0  0  0  0  0
    9.0588    1.0217    4.2070 N   0  0  0  0  0
    5.0894    0.2623    5.3885 H   0  0  0  0  0
    6.4660    1.1507    6.0636 H   0  0  0  0  0
    6.6698   -0.5274    5.4990 H   0  0  0  0  0
    7.4747    2.2694    0.3529 H   0  0  0  0  0
    4.5099    1.0275    3.2307 H   0  0  0  0  0
    4.0195    1.1236    0.7789 H   0  0  0  0  0
    5.2106    1.7719   -0.3158 H   0  0  0  0  0
    3.4178    3.2733   -0.1948 H   0  0  0  0  0
    0.2625    4.1881    4.3580 H   0  0  0  0  0
    3.1584    5.7438    1.5840 H   0  0  0  0  0
    1.7938    5.5404    5.8302 H   0  0  0  0  0
    0.0128    5.7517    5.9248 H   0  0  0  0  0
    1.0997    6.9332    6.6783 H   0  0  0  0  0
    0.5453    8.9471    3.7583 H   0  0  0  0  0
    1.1932    8.9297    5.4088 H   0  0  0  0  0
   -0.4936    8.4251    5.1025 H   0  0  0  0  0
    6.1302    5.6424   -1.2604 H   0  0  0  0  0
    7.6766    5.0356   -0.7154 H   0  0  0  0  0
    8.0690    7.0190   -2.1351 H   0  0  0  0  0
    6.7924    7.8913   -1.3150 H   0  0  0  0  0
    8.7475    8.8745   -0.5455 H   0  0  0  0  0
    8.6204    8.3798    1.9506 H   0  0  0  0  0
    7.0791    8.5957    1.1407 H   0  0  0  0  0
    8.3543    5.8969    1.8466 H   0  0  0  0  0
    7.0133    6.6951    2.6741 H   0  0  0  0  0
   12.4308    5.2894   -0.7413 H   0  0  0  0  0
   14.4984    8.7657    1.8221 H   0  0  0  0  0
   12.5953   10.3261    2.2358 H   0  0  0  0  0
   10.3346    9.7659    1.3271 H   0  0  0  0  0
   10.2914    2.0708    1.5299 H   0  0  0  0  0
    9.1951    0.6911    5.1545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  7  1  0  0  0
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  4 41  1  0  0  0
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  7 48  1  0  0  0
  8  9  1  0  0  0
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 32 33  2  0  0  0
 33 34  1  0  0  0
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 35 36  2  0  0  0
 37 38  2  0  0  0
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 43 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2023191

>  <PubChem CID>
57404496

>  <Formula>
C30H31ClN8O4

>  <Molecular Weight>
603.080000

>  <IUPAC Name>
[1-[6-chloro-4-(dimethylcarbamoyl)pyridin-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC(=CC(=C3)C(=O)N(C)C)Cl)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(C3=NC(=CC(=C3)C(=O)N(C)C)Cl)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6)C=NN2

>  <InChI Std. ID>
InChI=1S/C30H31ClN8O4/c1-17-11-18(12-20-16-33-36-26(17)20)13-24(22-14-19(15-25(31)34-22)28(40)37(2)3)43-30(42)38-9-6-21(7-10-38)39-23-5-4-8-32-27(23)35-29(39)41/h4-5,8,11-12,14-16,21,24H,6-7,9-10,13H2,1-3H3,(H,33,36)(H,32,35,41)

>  <InChI Key>
CUCSRSSYJJNZFT-UHFFFAOYSA-N

