
 CHEMBL3628733

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.2553   -0.3540    3.4169 C   0  0  0  0  0
    4.0645   -0.0721    1.9368 C   0  0  0  0  0
    4.6098    1.3046    1.5484 C   0  0  0  0  0
    4.4733    1.5225    0.0411 C   0  0  0  0  0
    5.0554    2.8043   -0.4384 N   0  0  0  0  0
    4.0667    3.9056   -0.5076 C   0  0  0  0  0
    4.3251    4.8517   -1.6737 C   0  0  0  0  0
    6.3969    3.1059   -0.0951 C   0  0  0  0  0
    6.7521    4.3410    0.4655 C   0  0  0  0  0
    8.0716    4.6244    0.8197 C   0  0  0  0  0
    9.0798    3.7440    0.6684 N   0  0  0  0  0
    8.7947    2.5408    0.1326 C   0  0  0  0  0
    7.4738    2.2062   -0.2731 C   0  0  0  0  0
    7.2779    0.9802   -0.9305 N   0  0  0  0  0
    8.1787   -0.0447   -0.8523 C   0  0  0  0  0
    7.9429   -1.1295   -1.3736 O   0  0  0  0  0
    9.4004    0.2100    0.0173 C   0  0  0  0  0
    9.8410    1.6067   -0.0898 N   0  0  0  0  0
   11.2224    1.8499   -0.2247 C   0  0  0  0  0
   11.7342    2.8014   -1.1366 C   0  0  0  0  0
   13.1288    2.9543   -1.2868 C   0  0  0  0  0
   14.0330    2.1643   -0.5720 C   0  0  0  0  0
   13.5330    1.2215    0.3230 C   0  0  0  0  0
   12.1533    1.0772    0.4983 C   0  0  0  0  0
   15.5107    2.2899   -0.7916 C   0  0  0  0  0
   10.8472    3.6589   -2.0014 C   0  0  0  0  0
    8.4193    5.9774    1.3665 C   0  0  0  0  0
    3.8627   -1.3447    3.6665 H   0  0  0  0  0
    3.7299    0.3862    4.0278 H   0  0  0  0  0
    5.3166   -0.3331    3.6847 H   0  0  0  0  0
    2.9987   -0.1356    1.6881 H   0  0  0  0  0
    4.5774   -0.8512    1.3595 H   0  0  0  0  0
    5.6586    1.3681    1.8577 H   0  0  0  0  0
    4.0682    2.0904    2.0879 H   0  0  0  0  0
    3.4061    1.4892   -0.2167 H   0  0  0  0  0
    4.8791    0.6676   -0.5017 H   0  0  0  0  0
    4.0076    4.4427    0.4459 H   0  0  0  0  0
    3.0614    3.4955   -0.6675 H   0  0  0  0  0
    5.3320    5.2765   -1.6667 H   0  0  0  0  0
    3.6145    5.6844   -1.6386 H   0  0  0  0  0
    4.1918    4.3335   -2.6286 H   0  0  0  0  0
    6.0158    5.1137    0.6512 H   0  0  0  0  0
    6.4462    0.8449   -1.4836 H   0  0  0  0  0
   10.1724   -0.4929   -0.3218 H   0  0  0  0  0
    9.1478   -0.0329    1.0573 H   0  0  0  0  0
   13.5092    3.6890   -1.9944 H   0  0  0  0  0
   14.2112    0.5885    0.8901 H   0  0  0  0  0
   11.8096    0.3440    1.2237 H   0  0  0  0  0
   15.7539    3.1749   -1.3889 H   0  0  0  0  0
   15.8868    1.4084   -1.3211 H   0  0  0  0  0
   16.0326    2.3834    0.1660 H   0  0  0  0  0
   11.3947    4.0383   -2.8717 H   0  0  0  0  0
   10.4833    4.5229   -1.4394 H   0  0  0  0  0
   10.0043    3.0851   -2.3986 H   0  0  0  0  0
    9.4656    6.0138    1.6853 H   0  0  0  0  0
    7.7905    6.2128    2.2308 H   0  0  0  0  0
    8.2690    6.7403    0.5957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
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 27 56  1  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628733

>  <PubChem CID>
46872036

>  <Formula>
C22H30N4O

>  <Molecular Weight>
366.509000

>  <IUPAC Name>
8-[butyl(ethyl)amino]-4-(2,4-dimethylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC)C1=CC(=NC2=C1NC(=O)CN2C3=C(C=C(C=C3)C)C)C

>  <Isomeric SMILES>
CCCCN(CC)C1=CC(=NC2=C1NC(=O)CN2C3=C(C=C(C=C3)C)C)C

>  <InChI Std. ID>
InChI=1S/C22H30N4O/c1-6-8-11-25(7-2)19-13-17(5)23-22-21(19)24-20(27)14-26(22)18-10-9-15(3)12-16(18)4/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,24,27)

>  <InChI Key>
VQWFJCHKPPMPFF-UHFFFAOYSA-N

