
 CHEMBL189089

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.9434    0.2737    1.7548 C   0  0  0  0  0
    3.0821    0.9509    2.5051 C   0  0  0  0  0
    3.7072    2.1295    1.7473 C   0  0  0  0  0
    4.3663    1.6930    0.4384 C   0  0  0  0  0
    5.0683    2.7903   -0.2573 N   0  0  0  0  0
    4.2421    3.8624   -0.8252 C   0  0  0  0  0
    4.8690    4.4212   -2.0968 C   0  0  0  0  0
    6.3726    3.0758    0.1746 C   0  0  0  0  0
    6.7166    4.2498    0.8361 C   0  0  0  0  0
    8.0409    4.4572    1.2161 C   0  0  0  0  0
    9.0360    3.5637    0.9797 N   0  0  0  0  0
    8.7527    2.4336    0.2982 C   0  0  0  0  0
    7.4243    2.1771   -0.0980 C   0  0  0  0  0
    7.1163    1.0426   -0.8615 N   0  0  0  0  0
    7.9872    0.0115   -1.0064 C   0  0  0  0  0
    7.6702   -1.0136   -1.6232 O   0  0  0  0  0
    9.3068    0.1390   -0.2691 C   0  0  0  0  0
    9.7865    1.5307   -0.0990 N   0  0  0  0  0
   11.1982    1.7112   -0.1238 C   0  0  0  0  0
   11.8443    2.9050   -0.5240 C   0  0  0  0  0
   13.2601    2.9511   -0.6042 C   0  0  0  0  0
   14.0517    1.8312   -0.3723 C   0  0  0  0  0
   13.4428    0.6627    0.0433 C   0  0  0  0  0
   12.0498    0.6182    0.1856 C   0  0  0  0  0
   15.3972    1.9996   -0.5430 O   0  0  0  0  0
   16.0971    0.8443   -0.9965 C   0  0  0  0  0
   11.1378    4.1781   -0.9046 C   0  0  0  0  0
    8.4335    5.7613    1.8470 C   0  0  0  0  0
    1.4898   -0.5024    2.3800 H   0  0  0  0  0
    2.2953   -0.2103    0.8388 H   0  0  0  0  0
    1.1642    0.9943    1.4890 H   0  0  0  0  0
    3.8539    0.2063    2.7339 H   0  0  0  0  0
    2.6998    1.3146    3.4660 H   0  0  0  0  0
    4.4547    2.5975    2.3989 H   0  0  0  0  0
    2.9410    2.8891    1.5529 H   0  0  0  0  0
    3.6079    1.2981   -0.2480 H   0  0  0  0  0
    5.0420    0.8560    0.6472 H   0  0  0  0  0
    4.0548    4.6592   -0.0967 H   0  0  0  0  0
    3.2605    3.4536   -1.0974 H   0  0  0  0  0
    5.8025    4.9533   -1.8885 H   0  0  0  0  0
    4.1855    5.1263   -2.5803 H   0  0  0  0  0
    5.0936    3.6195   -2.8089 H   0  0  0  0  0
    5.9722    5.0029    1.0620 H   0  0  0  0  0
    6.1968    0.9777   -1.2712 H   0  0  0  0  0
   10.0046   -0.4515   -0.8725 H   0  0  0  0  0
    9.1913   -0.3384    0.7146 H   0  0  0  0  0
   13.7523    3.8770   -0.8967 H   0  0  0  0  0
   14.0154   -0.2270    0.2829 H   0  0  0  0  0
   11.6410   -0.3193    0.5528 H   0  0  0  0  0
   17.1156    1.1504   -1.2537 H   0  0  0  0  0
   15.6351    0.4280   -1.8988 H   0  0  0  0  0
   16.1705    0.0871   -0.2093 H   0  0  0  0  0
   11.7402    4.7613   -1.6112 H   0  0  0  0  0
   10.9872    4.8035   -0.0196 H   0  0  0  0  0
   10.1906    3.9873   -1.4135 H   0  0  0  0  0
    9.4677    5.7279    2.2044 H   0  0  0  0  0
    7.7845    5.9909    2.6974 H   0  0  0  0  0
    8.3544    6.5676    1.1094 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 28  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 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  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 27  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
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 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL189089

>  <PubChem CID>
11417694

>  <Formula>
C22H30N4O2

>  <Molecular Weight>
382.508000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H30N4O2/c1-6-8-11-25(7-2)19-13-16(4)23-22-21(19)24-20(27)14-26(22)18-10-9-17(28-5)12-15(18)3/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,24,27)

>  <InChI Key>
LYSNALHFMZZUFA-UHFFFAOYSA-N

