
 CHEMBL248852

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.9946    0.5344   -0.5110 C   0  0  0  0  0
    3.2367    0.0196   -1.0723 N   0  0  0  0  0
    4.0226   -0.8856   -0.2182 C   0  0  0  0  0
    3.5514   -2.3385   -0.4378 C   0  0  0  0  0
    4.2786   -3.3375    0.3572 N   0  0  0  0  0
    5.2547   -4.1389   -0.3720 C   0  0  0  0  0
    4.0512   -3.3324    1.7320 C   0  0  0  0  0
    3.1898   -2.5918    2.2091 O   0  0  0  0  0
    4.8498   -4.1639    2.4774 N   0  0  0  0  0
    4.8594   -4.3623    3.8868 C   0  0  0  0  0
    4.0117   -3.6559    4.7508 C   0  0  0  0  0
    4.0271   -3.8840    6.1316 C   0  0  0  0  0
    4.8861   -4.8295    6.6776 C   0  0  0  0  0
    5.7495   -5.5351    5.8439 C   0  0  0  0  0
    5.7550   -5.2991    4.4565 C   0  0  0  0  0
    6.7220   -6.0383    3.6023 C   0  0  0  0  0
    6.7057   -6.0855    2.3845 O   0  0  0  0  0
    7.7083   -6.6268    4.3036 O   0  0  0  0  0
    3.8755    0.7102   -2.0924 C   0  0  0  0  0
    5.2057    0.5481   -2.2674 N   0  0  0  0  0
    5.8174    1.2195   -3.2658 C   0  0  0  0  0
    7.1910    1.0923   -3.4373 C   0  0  0  0  0
    7.8636    1.7610   -4.4621 C   0  0  0  0  0
    7.1494    2.5705   -5.3355 C   0  0  0  0  0
    5.7715    2.7119   -5.1690 C   0  0  0  0  0
    5.0961    2.0562   -4.1461 C   0  0  0  0  0
    3.7734    2.2247   -4.0085 N   0  0  0  0  0
    3.1962    1.5481   -2.9815 C   0  0  0  0  0
    1.1943    0.5447   -1.2581 H   0  0  0  0  0
    2.1338    1.5466   -0.1155 H   0  0  0  0  0
    1.6391   -0.0963    0.3118 H   0  0  0  0  0
    3.8976   -0.5906    0.8307 H   0  0  0  0  0
    5.1023   -0.8324   -0.3985 H   0  0  0  0  0
    3.6338   -2.5955   -1.5010 H   0  0  0  0  0
    2.4867   -2.4211   -0.1858 H   0  0  0  0  0
    6.1448   -3.5299   -0.5495 H   0  0  0  0  0
    4.8230   -4.4439   -1.3309 H   0  0  0  0  0
    5.5311   -5.0528    0.1521 H   0  0  0  0  0
    5.5074   -4.7449    1.9735 H   0  0  0  0  0
    3.3169   -2.9063    4.3853 H   0  0  0  0  0
    3.3591   -3.3171    6.7763 H   0  0  0  0  0
    4.8884   -5.0117    7.7492 H   0  0  0  0  0
    6.4194   -6.2692    6.2861 H   0  0  0  0  0
    8.2978   -7.0159    3.6241 H   0  0  0  0  0
    7.7486    0.4589   -2.7518 H   0  0  0  0  0
    8.9387    1.6465   -4.5737 H   0  0  0  0  0
    7.6572    3.0933   -6.1419 H   0  0  0  0  0
    5.2080    3.3465   -5.8486 H   0  0  0  0  0
    2.1253    1.6979   -2.9142 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 19  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 44  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL248852

>  <PubChem CID>
44445340

>  <Formula>
C20H21N5O3

>  <Molecular Weight>
379.420000

>  <IUPAC Name>
2-[[methyl-[2-[methyl(quinoxalin-2-yl)amino]ethyl]carbamoyl]amino]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCN(C)C(=O)NC1=CC=CC=C1C(=O)O)C2=NC3=CC=CC=C3N=C2

>  <Isomeric SMILES>
CN(CCN(C)C(=O)NC1=CC=CC=C1C(=O)O)C2=NC3=CC=CC=C3N=C2

>  <InChI Std. ID>
InChI=1S/C20H21N5O3/c1-24(18-13-21-16-9-5-6-10-17(16)22-18)11-12-25(2)20(28)23-15-8-4-3-7-14(15)19(26)27/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,26,27)

>  <InChI Key>
BWEYPHBLSQGHQC-UHFFFAOYSA-N

