
 CHEMBL186252

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.4733    1.9547    2.8159 C   0  0  0  0  0
    2.4509    1.3661    1.8118 C   0  0  0  0  0
    3.2722    2.4602    1.1337 C   0  0  0  0  0
    4.3016    1.8699    0.1702 C   0  0  0  0  0
    5.0972    2.9472   -0.4180 N   0  0  0  0  0
    4.6267    3.6236   -1.6294 C   0  0  0  0  0
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    6.4409    3.0734   -0.0708 C   0  0  0  0  0
    6.8634    4.2245    0.5913 C   0  0  0  0  0
    8.1967    4.3638    0.9588 C   0  0  0  0  0
    9.1355    3.4313    0.6826 N   0  0  0  0  0
    8.7578    2.3111    0.0258 C   0  0  0  0  0
    7.4142    2.0975   -0.3379 C   0  0  0  0  0
    7.0542    0.9239   -1.0208 N   0  0  0  0  0
    7.9042   -0.1385   -1.1547 C   0  0  0  0  0
    7.5367   -1.1686   -1.7195 O   0  0  0  0  0
    9.2585   -0.0178   -0.4615 C   0  0  0  0  0
    9.7372    1.3697   -0.3751 N   0  0  0  0  0
   11.1290    1.5844   -0.4331 C   0  0  0  0  0
   11.7097    2.6174   -1.1988 C   0  0  0  0  0
   13.1042    2.7660   -1.2839 C   0  0  0  0  0
   13.9691    1.8757   -0.6371 C   0  0  0  0  0
   13.4022    0.8655    0.1477 C   0  0  0  0  0
   12.0116    0.7258    0.2479 C   0  0  0  0  0
   15.4804    1.9758   -0.7557 C   0  0  0  0  0
   15.9628    2.3908   -2.1509 C   0  0  0  0  0
   16.0438    2.9192    0.3074 C   0  0  0  0  0
   10.6856    3.7842   -2.3113 Br  0  0  0  0  0
    8.6493    5.6093    1.6597 C   0  0  0  0  0
    0.8878    1.1592    3.2868 H   0  0  0  0  0
    0.7792    2.6468    2.3287 H   0  0  0  0  0
    2.0036    2.4987    3.6043 H   0  0  0  0  0
    1.8968    0.7960    1.0571 H   0  0  0  0  0
    3.1158    0.6634    2.3272 H   0  0  0  0  0
    3.7862    3.0623    1.8935 H   0  0  0  0  0
    2.6007    3.1383    0.5937 H   0  0  0  0  0
    3.7979    1.2974   -0.6187 H   0  0  0  0  0
    4.9315    1.1587    0.7186 H   0  0  0  0  0
    3.7707    3.0807   -2.0481 H   0  0  0  0  0
    5.4009    3.6221   -2.4068 H   0  0  0  0  0
    3.5165    5.0996   -0.4737 H   0  0  0  0  0
    3.6602    5.4703   -2.2011 H   0  0  0  0  0
    5.0451    5.6986   -1.1334 H   0  0  0  0  0
    6.1490    5.0018    0.8415 H   0  0  0  0  0
    6.1227    0.8490   -1.4017 H   0  0  0  0  0
    9.9570   -0.6328   -1.0427 H   0  0  0  0  0
    9.1635   -0.4505    0.5426 H   0  0  0  0  0
   13.5081    3.5738   -1.8885 H   0  0  0  0  0
   14.0395    0.1685    0.6885 H   0  0  0  0  0
   11.6244   -0.0685    0.8814 H   0  0  0  0  0
   15.8974    0.9756   -0.5746 H   0  0  0  0  0
   15.7040    3.4291   -2.3850 H   0  0  0  0  0
   15.5276    1.7498   -2.9256 H   0  0  0  0  0
   17.0529    2.3055   -2.2196 H   0  0  0  0  0
   15.6551    3.9367    0.1890 H   0  0  0  0  0
   17.1365    2.9649    0.2447 H   0  0  0  0  0
   15.7823    2.5773    1.3150 H   0  0  0  0  0
    9.6788    5.5040    2.0157 H   0  0  0  0  0
    8.0107    5.8138    2.5250 H   0  0  0  0  0
    8.6063    6.4608    0.9735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 29  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
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 15 17  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186252

>  <PubChem CID>
10027220

>  <Formula>
C23H31BrN4O

>  <Molecular Weight>
459.432000

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

>  <XlogP>
5.8

>  <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)Br)C

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

>  <InChI Std. ID>
InChI=1S/C23H31BrN4O/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29)

>  <InChI Key>
DGJZQKKOYYDIGL-UHFFFAOYSA-N

