
 CHEMBL398762

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.1606    1.2125    0.5004 C   0  0  0  0  0
    1.6326    1.1936    0.6890 C   0  0  0  0  0
    0.9472    0.3434   -0.3016 N   0  0  0  0  0
    1.5364   -0.9939   -0.4471 C   0  0  0  0  0
    3.0614   -0.9496   -0.6685 C   0  0  0  0  0
    3.7567   -0.1315    0.3503 N   0  0  0  0  0
    3.9504   -0.8150    1.5606 C   0  0  0  0  0
    4.9225   -1.8108    1.6628 C   0  0  0  0  0
    5.1828   -2.5034    2.7982 N   0  0  0  0  0
    4.4301   -2.1854    3.8671 C   0  0  0  0  0
    4.6267   -2.8398    5.0776 C   0  0  0  0  0
    3.8834   -2.5246    6.2171 C   0  0  0  0  0
    2.8434   -1.6075    6.0944 C   0  0  0  0  0
    2.6409   -0.9317    4.8904 C   0  0  0  0  0
    3.4295   -1.1911    3.7788 C   0  0  0  0  0
    3.2093   -0.5031    2.6429 N   0  0  0  0  0
    4.0223   -3.2785    7.3870 N   0  0  0  0  0
   -0.4129    0.4669   -0.5981 C   0  0  0  0  0
   -1.0783   -0.4927   -0.9797 O   0  0  0  0  0
   -0.8928    1.7492   -0.4787 N   0  0  0  0  0
   -2.2205    2.2159   -0.6402 C   0  0  0  0  0
   -3.3177    1.3454   -0.6442 C   0  0  0  0  0
   -4.6183    1.8310   -0.8139 C   0  0  0  0  0
   -4.8442    3.1942   -0.9720 C   0  0  0  0  0
   -3.7685    4.0803   -0.9546 C   0  0  0  0  0
   -2.4573    3.6036   -0.7880 C   0  0  0  0  0
   -1.3188    4.5646   -0.7836 C   0  0  0  0  0
   -0.1615    4.2985   -0.5073 O   0  0  0  0  0
   -1.6688    5.8072   -1.1657 O   0  0  0  0  0
    3.3842    1.7679   -0.4200 H   0  0  0  0  0
    3.6427    1.7722    1.3119 H   0  0  0  0  0
    1.2757    2.2243    0.6565 H   0  0  0  0  0
    1.3488    0.8109    1.6748 H   0  0  0  0  0
    1.2916   -1.5597    0.4602 H   0  0  0  0  0
    1.0728   -1.5141   -1.2928 H   0  0  0  0  0
    3.4651   -1.9681   -0.7184 H   0  0  0  0  0
    3.2594   -0.4939   -1.6473 H   0  0  0  0  0
    5.5482   -2.0623    0.8136 H   0  0  0  0  0
    5.3887   -3.6142    5.1229 H   0  0  0  0  0
    2.1829   -1.4043    6.9343 H   0  0  0  0  0
    1.8406   -0.2005    4.8121 H   0  0  0  0  0
    3.6922   -2.8098    8.2254 H   0  0  0  0  0
    4.9494   -3.6755    7.5134 H   0  0  0  0  0
   -0.1845    2.4749   -0.5082 H   0  0  0  0  0
   -3.1903    0.2752   -0.5102 H   0  0  0  0  0
   -5.4543    1.1353   -0.8225 H   0  0  0  0  0
   -5.8566    3.5672   -1.1076 H   0  0  0  0  0
   -3.9626    5.1422   -1.0752 H   0  0  0  0  0
   -0.8267    6.3108   -1.1554 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  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 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398762

>  <PubChem CID>
16048843

>  <Formula>
C20H20N6O3

>  <Molecular Weight>
392.419000

>  <IUPAC Name>
2-[[4-(6-aminoquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CN=C3C=C(C=CC3=N2)N)C(=O)NC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1C2=CN=C3C=C(C=CC3=N2)N)C(=O)NC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H20N6O3/c21-13-5-6-16-17(11-13)22-12-18(23-16)25-7-9-26(10-8-25)20(29)24-15-4-2-1-3-14(15)19(27)28/h1-6,11-12H,7-10,21H2,(H,24,29)(H,27,28)

>  <InChI Key>
BORJQNRTQNIWGQ-UHFFFAOYSA-N

