
 CHEMBL473650

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.0041   -2.0228   -0.3972 C   0  0  0  0  0
    0.0448   -2.7938    0.1047 C   0  0  0  0  0
    1.3588   -2.3200    0.0451 C   0  0  0  0  0
    1.6257   -1.0704   -0.5308 C   0  0  0  0  0
    0.5632   -0.2950   -1.0175 C   0  0  0  0  0
   -0.7464   -0.7717   -0.9540 C   0  0  0  0  0
    3.0026   -0.5026   -0.6184 C   0  0  0  0  0
    3.1295    0.7148   -0.6505 O   0  0  0  0  0
    4.0318   -1.4251   -0.7213 N   0  0  0  0  0
    5.3868   -1.1496   -0.7402 C   0  0  0  0  0
    5.9042    0.0303   -0.6328 N   0  0  0  0  0
    7.3049    0.1633   -0.6771 C   0  0  0  0  0
    8.1672   -0.9341   -0.8344 C   0  0  0  0  0
    9.5399   -0.7051   -0.8695 C   0  0  0  0  0
   10.0074    0.6005   -0.7459 C   0  0  0  0  0
    9.0833    1.6222   -0.5918 C   0  0  0  0  0
    7.7478    1.4294   -0.5551 N   0  0  0  0  0
    7.5813   -2.1939   -0.9395 N   0  0  0  0  0
    6.2462   -2.3710   -0.8917 C   0  0  0  0  0
    5.8173   -3.5936   -0.9742 N   0  0  0  0  0
    6.9976   -4.3234   -1.0908 N   0  0  0  0  0
    8.1243   -3.4510   -1.0701 C   0  0  0  0  0
    9.3105   -3.7356   -1.1432 O   0  0  0  0  0
    6.9624   -5.7327   -1.1750 C   0  0  0  0  0
    8.1333   -6.4956   -1.2753 C   0  0  0  0  0
    8.0786   -7.8924   -1.3443 C   0  0  0  0  0
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    5.6772   -7.8063   -1.2198 C   0  0  0  0  0
    5.7334   -6.4103   -1.1515 C   0  0  0  0  0
   -2.0258   -2.3910   -0.3425 H   0  0  0  0  0
   -0.1660   -3.7605    0.5566 H   0  0  0  0  0
    2.1459   -2.9254    0.4838 H   0  0  0  0  0
    0.7550    0.6881   -1.4453 H   0  0  0  0  0
   -1.5639   -0.1624   -1.3325 H   0  0  0  0  0
    3.7897   -2.4021   -0.8277 H   0  0  0  0  0
   10.2543   -1.5141   -0.9894 H   0  0  0  0  0
   11.0703    0.8176   -0.7681 H   0  0  0  0  0
    9.4013    2.6564   -0.4905 H   0  0  0  0  0
    9.1152   -6.0324   -1.3011 H   0  0  0  0  0
    8.9998   -8.4652   -1.4196 H   0  0  0  0  0
    6.8110   -9.6321   -1.3665 H   0  0  0  0  0
    4.7157   -8.3127   -1.1973 H   0  0  0  0  0
    4.7998   -5.8593   -1.0770 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
 26 27  2  0  0  0
 26 40  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 42  1  0  0  0
 29 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL473650

>  <PubChem CID>
42626004

>  <Formula>
C21H14N6O2

>  <Molecular Weight>
382.383000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=C(C=CC=N3)N4C2=NN(C4=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC3=C(C=CC=N3)N4C2=NN(C4=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H14N6O2/c28-20(14-8-3-1-4-9-14)24-18-19-25-27(15-10-5-2-6-11-15)21(29)26(19)16-12-7-13-22-17(16)23-18/h1-13H,(H,22,23,24,28)

>  <InChI Key>
AAGFKZWKWAMJNP-UHFFFAOYSA-N

