
 CHEMBL3628728

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.9102    2.2343    3.1474 C   0  0  0  0  0
    2.7501    1.5483    2.0836 C   0  0  0  0  0
    3.5708    2.5507    1.2684 C   0  0  0  0  0
    4.3555    1.8279    0.1723 C   0  0  0  0  0
    5.1855    2.7358   -0.6285 N   0  0  0  0  0
    4.5319    3.7393   -1.4718 C   0  0  0  0  0
    5.0315    3.6156   -2.9054 C   0  0  0  0  0
    6.4936    2.9679   -0.1895 C   0  0  0  0  0
    6.8805    4.1510    0.4333 C   0  0  0  0  0
    8.2061    4.3149    0.8340 C   0  0  0  0  0
    9.1668    3.3832    0.6219 N   0  0  0  0  0
    8.8252    2.2382   -0.0082 C   0  0  0  0  0
    7.4924    1.9992   -0.3879 C   0  0  0  0  0
    7.1487    0.8078   -1.0426 N   0  0  0  0  0
    8.0057   -0.2486   -1.1349 C   0  0  0  0  0
    7.6582   -1.2978   -1.6724 O   0  0  0  0  0
    9.3468   -0.0959   -0.4262 C   0  0  0  0  0
    9.8235    1.2968   -0.3742 N   0  0  0  0  0
   11.2187    1.5083   -0.3634 C   0  0  0  0  0
   11.8402    2.5684   -1.0650 C   0  0  0  0  0
   13.2337    2.7318   -1.0536 C   0  0  0  0  0
   14.0327    1.8294   -0.3615 C   0  0  0  0  0
   13.4573    0.7695    0.3267 C   0  0  0  0  0
   12.0667    0.6184    0.3291 C   0  0  0  0  0
   15.9121    2.0271   -0.3812 Br  0  0  0  0  0
   10.8836    3.7556   -2.2146 Br  0  0  0  0  0
    8.6349    5.5922    1.4936 C   0  0  0  0  0
    1.3466    1.4907    3.7201 H   0  0  0  0  0
    1.1938    2.9269    2.6945 H   0  0  0  0  0
    2.5401    2.7949    3.8449 H   0  0  0  0  0
    2.0889    0.9798    1.4188 H   0  0  0  0  0
    3.4207    0.8269    2.5653 H   0  0  0  0  0
    4.2563    3.0930    1.9300 H   0  0  0  0  0
    2.9009    3.2966    0.8246 H   0  0  0  0  0
    3.6558    1.3187   -0.5026 H   0  0  0  0  0
    4.9659    1.0367    0.6252 H   0  0  0  0  0
    4.6913    4.7573   -1.1005 H   0  0  0  0  0
    3.4472    3.5793   -1.4805 H   0  0  0  0  0
    6.1144    3.7637   -2.9699 H   0  0  0  0  0
    4.5477    4.3612   -3.5435 H   0  0  0  0  0
    4.8058    2.6226   -3.3096 H   0  0  0  0  0
    6.1595    4.9369    0.6285 H   0  0  0  0  0
    6.2183    0.7308   -1.4322 H   0  0  0  0  0
   10.0551   -0.7261   -0.9790 H   0  0  0  0  0
    9.2365   -0.4978    0.5891 H   0  0  0  0  0
   13.6915    3.5473   -1.6075 H   0  0  0  0  0
   14.0748    0.0543    0.8639 H   0  0  0  0  0
   11.6509   -0.2096    0.8981 H   0  0  0  0  0
    9.6567    5.5082    1.8775 H   0  0  0  0  0
    7.9762    5.8288    2.3351 H   0  0  0  0  0
    8.6056    6.4142    0.7717 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
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628728

>  <PubChem CID>
90231873

>  <Formula>
C20H24Br2N4O

>  <Molecular Weight>
496.247000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H24Br2N4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)

>  <InChI Key>
KCWLXDNHGXTOTM-UHFFFAOYSA-N

