
 CHEMBL3806176

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.0572    0.2580    2.5333 C   0  0  0  0  0
    2.6335    1.3888    1.5822 C   0  0  0  0  0
    1.0939    1.4018    1.5006 C   0  0  0  0  0
    3.0966    2.7330    2.1687 C   0  0  0  0  0
    3.1862    1.1668    0.1462 C   0  0  0  0  0
    4.6245    1.1635    0.0248 N   0  0  0  0  0
    5.4636    0.0421    0.0552 C   0  0  0  0  0
    6.7773    0.4689   -0.0956 C   0  0  0  0  0
    7.8582   -0.3201   -0.1116 N   0  0  0  0  0
    7.6220   -1.6478    0.0521 C   0  0  0  0  0
    6.3053   -2.1515    0.1750 C   0  0  0  0  0
    5.1981   -1.2963    0.1828 C   0  0  0  0  0
    8.7127   -2.5503    0.0460 N   0  0  0  0  0
    9.8441   -2.0787   -0.7650 C   0  0  0  0  0
   10.5558   -3.2691   -1.3921 C   0  0  0  0  0
   11.1446   -4.1435   -0.3009 C   0  0  0  0  0
   10.1727   -4.3744    0.8283 C   0  0  0  0  0
   10.4793   -5.3812    1.7627 C   0  0  0  0  0
    9.6600   -5.5998    2.8645 C   0  0  0  0  0
    8.5404   -4.8013    3.0522 C   0  0  0  0  0
    8.2353   -3.7925    2.1319 C   0  0  0  0  0
    9.0274   -3.5607    0.9930 C   0  0  0  0  0
    6.7550    1.8560   -0.2407 N   0  0  0  0  0
    5.4294    2.3094   -0.1837 C   0  0  0  0  0
    5.0428    3.4612   -0.2962 O   0  0  0  0  0
    7.9296    2.6530   -0.4254 C   0  0  0  0  0
    4.1412    0.2419    2.6852 H   0  0  0  0  0
    2.7505   -0.7200    2.1475 H   0  0  0  0  0
    2.5962    0.3810    3.5203 H   0  0  0  0  0
    0.7108    0.4547    1.1044 H   0  0  0  0  0
    0.7392    2.2063    0.8465 H   0  0  0  0  0
    0.6442    1.5548    2.4882 H   0  0  0  0  0
    4.1788    2.7506    2.3340 H   0  0  0  0  0
    2.6209    2.9248    3.1376 H   0  0  0  0  0
    2.8383    3.5650    1.5047 H   0  0  0  0  0
    2.8138    1.9712   -0.5019 H   0  0  0  0  0
    2.7975    0.2304   -0.2722 H   0  0  0  0  0
    6.1471   -3.2250    0.2420 H   0  0  0  0  0
    4.1937   -1.6872    0.2758 H   0  0  0  0  0
    9.5073   -1.4427   -1.5947 H   0  0  0  0  0
   10.5334   -1.4820   -0.1529 H   0  0  0  0  0
   11.3494   -2.9303   -2.0672 H   0  0  0  0  0
    9.8445   -3.8509   -1.9927 H   0  0  0  0  0
   12.0385   -3.6592    0.1121 H   0  0  0  0  0
   11.4550   -5.1009   -0.7359 H   0  0  0  0  0
   11.3698   -5.9927    1.6342 H   0  0  0  0  0
    9.9045   -6.3780    3.5822 H   0  0  0  0  0
    7.9056   -4.9498    3.9218 H   0  0  0  0  0
    7.3733   -3.1702    2.3498 H   0  0  0  0  0
    7.6596    3.7076   -0.5286 H   0  0  0  0  0
    8.4517    2.3274   -1.3298 H   0  0  0  0  0
    8.5859    2.5361    0.4421 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 13 14  1  0  0  0
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 14 40  1  0  0  0
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 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3806176

>  <PubChem CID>
51036916

>  <Formula>
C21H26N4O

>  <Molecular Weight>
350.466000

>  <IUPAC Name>
5-(3,4-dihydro-2H-quinolin-1-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)N3CCCC4=CC=CC=C43)N(C1=O)C

>  <Isomeric SMILES>
CC(C)(C)CN1C2=C(N=C(C=C2)N3CCCC4=CC=CC=C43)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C21H26N4O/c1-21(2,3)14-25-17-11-12-18(22-19(17)23(4)20(25)26)24-13-7-9-15-8-5-6-10-16(15)24/h5-6,8,10-12H,7,9,13-14H2,1-4H3

>  <InChI Key>
HTSXWSRQVOMZIM-UHFFFAOYSA-N

