
 CHEMBL3628734

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.5280    2.0441    2.9887 C   0  0  0  0  0
    2.4684    1.4395    1.9585 C   0  0  0  0  0
    3.3006    2.5182    1.2690 C   0  0  0  0  0
    4.2927    1.9118    0.2775 C   0  0  0  0  0
    5.0851    2.9761   -0.3371 N   0  0  0  0  0
    4.5918    3.6529   -1.5394 C   0  0  0  0  0
    4.1879    5.0905   -1.2460 C   0  0  0  0  0
    6.4356    3.0962   -0.0180 C   0  0  0  0  0
    6.8761    4.2419    0.6407 C   0  0  0  0  0
    8.2189    4.3757    0.9773 C   0  0  0  0  0
    9.1479    3.4429    0.6737 N   0  0  0  0  0
    8.7527    2.3272    0.0205 C   0  0  0  0  0
    7.3984    2.1187   -0.3127 C   0  0  0  0  0
    7.0191    0.9488   -0.9903 N   0  0  0  0  0
    7.8639   -0.1150   -1.1495 C   0  0  0  0  0
    7.4809   -1.1405   -1.7099 O   0  0  0  0  0
    9.2343    0.0004   -0.4875 C   0  0  0  0  0
    9.7197    1.3848   -0.4091 N   0  0  0  0  0
   11.1128    1.5915   -0.4713 C   0  0  0  0  0
   11.6975    2.6187   -1.2370 C   0  0  0  0  0
   13.0943    2.7596   -1.3250 C   0  0  0  0  0
   13.9725    1.8724   -0.6822 C   0  0  0  0  0
   13.3886    0.8753    0.1118 C   0  0  0  0  0
   11.9947    0.7368    0.2097 C   0  0  0  0  0
   15.5000    2.0100   -0.8201 C   0  0  0  0  0
   16.2237    0.6458   -0.7277 C   0  0  0  0  0
   15.9187    2.6293   -2.1751 C   0  0  0  0  0
   16.0134    2.9180    0.3126 C   0  0  0  0  0
   10.6749    3.7959   -2.3405 Br  0  0  0  0  0
    8.6918    5.6174    1.6720 C   0  0  0  0  0
    0.9331    1.2593    3.4658 H   0  0  0  0  0
    0.8414    2.7570    2.5223 H   0  0  0  0  0
    2.0889    2.5675    3.7692 H   0  0  0  0  0
    1.8838    0.8885    1.2129 H   0  0  0  0  0
    3.1278    0.7168    2.4538 H   0  0  0  0  0
    3.8462    3.1027    2.0209 H   0  0  0  0  0
    2.6325    3.2163    0.7501 H   0  0  0  0  0
    3.7584    1.3446   -0.4948 H   0  0  0  0  0
    4.9293    1.1917    0.8080 H   0  0  0  0  0
    3.7141    3.1234   -1.9279 H   0  0  0  0  0
    5.3424    3.6305   -2.3383 H   0  0  0  0  0
    3.5432    5.1580   -0.3637 H   0  0  0  0  0
    3.6443    5.5134   -2.0978 H   0  0  0  0  0
    5.0635    5.7229   -1.0719 H   0  0  0  0  0
    6.1702    5.0204    0.9121 H   0  0  0  0  0
    6.0776    0.8776   -1.3479 H   0  0  0  0  0
    9.9180   -0.6154   -1.0869 H   0  0  0  0  0
    9.1608   -0.4370    0.5166 H   0  0  0  0  0
   13.4841    3.5727   -1.9303 H   0  0  0  0  0
   14.0009    0.1778    0.6779 H   0  0  0  0  0
   11.6072   -0.0526    0.8487 H   0  0  0  0  0
   16.1356    0.1946    0.2663 H   0  0  0  0  0
   17.2975    0.7534   -0.9231 H   0  0  0  0  0
   15.8237   -0.0657   -1.4598 H   0  0  0  0  0
   15.6051    3.6749   -2.2686 H   0  0  0  0  0
   15.4920    2.0703   -3.0163 H   0  0  0  0  0
   17.0092    2.6249   -2.2937 H   0  0  0  0  0
   15.5546    3.9128    0.2667 H   0  0  0  0  0
   17.0996    3.0504    0.2514 H   0  0  0  0  0
   15.7852    2.4969    1.2985 H   0  0  0  0  0
    9.7259    5.5053    2.0100 H   0  0  0  0  0
    8.0695    5.8251    2.5495 H   0  0  0  0  0
    8.6419    6.4703    0.9880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 30  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 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  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 29  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628734

>  <PubChem CID>
122193717

>  <Formula>
C24H33BrN4O

>  <Molecular Weight>
473.459000

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

>  <XlogP>
6.4

>  <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)C)Br)C

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

>  <InChI Std. ID>
InChI=1S/C24H33BrN4O/c1-7-9-12-28(8-2)20-13-16(3)26-23-22(20)27-21(30)15-29(23)19-11-10-17(14-18(19)25)24(4,5)6/h10-11,13-14H,7-9,12,15H2,1-6H3,(H,27,30)

>  <InChI Key>
MJSWCHNBFDPOGD-UHFFFAOYSA-N

