
 CHEMBL118672

 63 67  0  0  0  0  0  0  0  0999 V2000
    5.1253    0.4360    0.1393 C   0  0  0  0  0
    4.5803    1.4376    1.1469 C   0  0  0  0  0
    5.3406    2.6922    1.1642 N   0  0  0  0  0
    6.2453    2.8958    2.3036 C   0  0  0  0  0
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    5.6951    4.9482    0.1044 C   0  0  0  0  0
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    5.5820    7.3537   -0.2912 C   0  0  0  0  0
    6.9985    7.3731   -0.2179 C   0  0  0  0  0
    7.7263    6.2411    0.0047 N   0  0  0  0  0
    7.0697    5.0620    0.1149 C   0  0  0  0  0
    7.7719    8.5635   -0.3660 N   0  0  0  0  0
    7.4377    9.6213   -1.1940 C   0  0  0  0  0
    8.1059   10.6536   -1.2876 O   0  0  0  0  0
    6.2217    9.4513   -2.0564 C   0  0  0  0  0
    4.9946    9.4574   -1.1937 C   0  0  0  0  0
    4.7136    8.4693   -0.3997 N   0  0  0  0  0
    4.1035   10.6554   -1.2425 C   0  0  0  0  0
    2.7252   10.5064   -1.0735 C   0  0  0  0  0
    1.8794   11.6261   -1.1221 C   0  0  0  0  0
    2.4035   12.9136   -1.3134 C   0  0  0  0  0
    3.7890   13.0561   -1.4610 C   0  0  0  0  0
    4.6315   11.9366   -1.4303 C   0  0  0  0  0
    1.5451   14.0619   -1.3390 N   0  0  0  0  0
    1.7106   15.2294   -2.0934 C   0  0  0  0  0
    0.7497   16.1007   -1.8605 N   0  0  0  0  0
   -0.0894   15.5090   -0.9623 C   0  0  0  0  0
    0.3690   14.2388   -0.6082 C   0  0  0  0  0
   -0.3138   13.4876    0.3567 C   0  0  0  0  0
   -1.4751   14.0581    0.8616 C   0  0  0  0  0
   -1.9602   15.2689    0.5111 N   0  0  0  0  0
   -1.2654   16.0052   -0.3908 C   0  0  0  0  0
    2.7470   15.4583   -3.1374 C   0  0  0  0  0
    9.0831    8.5690    0.2653 C   0  0  0  0  0
    4.5228   -0.4782    0.1541 H   0  0  0  0  0
    6.1592    0.1618    0.3671 H   0  0  0  0  0
    5.1053    0.8406   -0.8772 H   0  0  0  0  0
    4.5831    0.9983    2.1510 H   0  0  0  0  0
    3.5341    1.6579    0.9044 H   0  0  0  0  0
    5.6629    2.7432    3.2204 H   0  0  0  0  0
    6.6000    3.9262    2.3460 H   0  0  0  0  0
    7.1135    0.9100    2.4536 H   0  0  0  0  0
    8.1428    2.2015    3.0760 H   0  0  0  0  0
    7.9578    1.9779    1.3241 H   0  0  0  0  0
    3.8666    6.0560   -0.1551 H   0  0  0  0  0
    7.7146    4.1932    0.2050 H   0  0  0  0  0
    6.1942   10.2467   -2.8077 H   0  0  0  0  0
    6.2867    8.5177   -2.6267 H   0  0  0  0  0
    2.2970    9.5176   -0.9194 H   0  0  0  0  0
    0.8091   11.4506   -1.0538 H   0  0  0  0  0
    4.2615   14.0304   -1.5428 H   0  0  0  0  0
    5.7042   12.0987   -1.5193 H   0  0  0  0  0
    0.0293   12.5262    0.7221 H   0  0  0  0  0
   -2.0693   13.5314    1.6048 H   0  0  0  0  0
   -1.6598   16.9842   -0.6369 H   0  0  0  0  0
    2.9265   14.5628   -3.7383 H   0  0  0  0  0
    3.6833   15.8024   -2.6901 H   0  0  0  0  0
    2.4133   16.2454   -3.8235 H   0  0  0  0  0
    9.0113    8.1734    1.2839 H   0  0  0  0  0
    9.4884    9.5838    0.3298 H   0  0  0  0  0
    9.7728    7.9625   -0.3301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
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 29 34  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
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 34 57  1  0  0  0
 35 58  1  0  0  0
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 36 61  1  0  0  0
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 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118672

>  <PubChem CID>
10480355

>  <Formula>
C27H27N7O2

>  <Molecular Weight>
481.560000

>  <IUPAC Name>
N,N-diethyl-5-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4-oxo-3H-pyrido[2,3-b][1,4]diazepine-8-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)C(=O)C1=CC2=C(N=C1)N(C(=O)CC(=N2)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C)C

>  <Isomeric SMILES>
CCN(CC)C(=O)C1=CC2=C(N=C1)N(C(=O)CC(=N2)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C)C

>  <InChI Std. ID>
InChI=1S/C27H27N7O2/c1-5-33(6-2)27(36)19-13-22-26(29-15-19)32(4)25(35)14-21(31-22)18-7-9-20(10-8-18)34-17(3)30-23-16-28-12-11-24(23)34/h7-13,15-16H,5-6,14H2,1-4H3

>  <InChI Key>
BKCBZQAFYITIIP-UHFFFAOYSA-N

