
 CHEMBL3628735

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.0125    0.4731    3.2120 C   0  0  0  0  0
    3.0810    1.4631    2.5258 C   0  0  0  0  0
    3.8021    2.4410    1.5894 C   0  0  0  0  0
    4.4377    1.7382    0.3886 C   0  0  0  0  0
    5.1208    2.6644   -0.5388 N   0  0  0  0  0
    4.2761    3.6268   -1.2590 C   0  0  0  0  0
    4.8559    3.9485   -2.6312 C   0  0  0  0  0
    6.4339    3.0286   -0.1912 C   0  0  0  0  0
    6.7810    4.3068    0.2397 C   0  0  0  0  0
    8.1105    4.5917    0.5572 C   0  0  0  0  0
    9.1145    3.6846    0.4549 N   0  0  0  0  0
    8.8116    2.4360    0.0384 C   0  0  0  0  0
    7.4800    2.0912   -0.2793 C   0  0  0  0  0
    7.1868    0.8024   -0.7545 N   0  0  0  0  0
    8.0554   -0.2378   -0.6143 C   0  0  0  0  0
    7.7456   -1.3788   -0.9592 O   0  0  0  0  0
    9.3523    0.0808    0.1162 C   0  0  0  0  0
    9.8271    1.4551   -0.1392 N   0  0  0  0  0
   11.2256    1.6358   -0.2268 C   0  0  0  0  0
   11.8177    2.4959   -1.1825 C   0  0  0  0  0
   13.2228    2.5445   -1.3088 C   0  0  0  0  0
   14.0392    1.7390   -0.5207 C   0  0  0  0  0
   13.4793    0.9002    0.4297 C   0  0  0  0  0
   12.0907    0.8624    0.5790 C   0  0  0  0  0
   15.9136    1.7691   -0.7609 Br  0  0  0  0  0
   11.0077    3.3482   -2.1235 C   0  0  0  0  0
    8.4760    5.9710    1.0257 C   0  0  0  0  0
    3.4566   -0.1214    3.9441 H   0  0  0  0  0
    4.8198    0.9918    3.7383 H   0  0  0  0  0
    4.4580   -0.2252    2.4972 H   0  0  0  0  0
    2.5587    2.0404    3.2977 H   0  0  0  0  0
    2.3138    0.9113    1.9697 H   0  0  0  0  0
    4.5612    2.9958    2.1530 H   0  0  0  0  0
    3.0710    3.1793    1.2385 H   0  0  0  0  0
    3.6615    1.2023   -0.1725 H   0  0  0  0  0
    5.1288    0.9687    0.7444 H   0  0  0  0  0
    4.1172    4.5417   -0.6785 H   0  0  0  0  0
    3.2846    3.1854   -1.4190 H   0  0  0  0  0
    5.8216    4.4587   -2.5569 H   0  0  0  0  0
    4.1761    4.6025   -3.1861 H   0  0  0  0  0
    5.0052    3.0346   -3.2164 H   0  0  0  0  0
    6.0308    5.0814    0.3533 H   0  0  0  0  0
    6.2691    0.6345   -1.1463 H   0  0  0  0  0
   10.0810   -0.6619   -0.2282 H   0  0  0  0  0
    9.1842   -0.0648    1.1909 H   0  0  0  0  0
   13.6749    3.1974   -2.0524 H   0  0  0  0  0
   14.1037    0.2662    1.0526 H   0  0  0  0  0
   11.6863    0.2039    1.3440 H   0  0  0  0  0
   11.6206    3.7067   -2.9588 H   0  0  0  0  0
   10.6194    4.2297   -1.6074 H   0  0  0  0  0
   10.1865    2.7756   -2.5653 H   0  0  0  0  0
    9.5318    6.0214    1.3074 H   0  0  0  0  0
    7.8775    6.2451    1.9005 H   0  0  0  0  0
    8.2976    6.6990    0.2280 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
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628735

>  <PubChem CID>
46872038

>  <Formula>
C21H27BrN4O

>  <Molecular Weight>
431.378000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-16(22)11-14(17)3/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)

>  <InChI Key>
SFDGNUDKIIUTOR-UHFFFAOYSA-N

