
 CHEMBL475026

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.5593   -2.0839    0.6187 C   0  0  0  0  0
    3.8395   -0.9021    0.9486 O   0  0  0  0  0
    4.4106    0.2825    0.5776 C   0  0  0  0  0
    3.8456    1.4166    1.1572 C   0  0  0  0  0
    4.3370    2.6909    0.8543 C   0  0  0  0  0
    5.4106    2.8603   -0.0282 C   0  0  0  0  0
    5.9653    1.7156   -0.6113 C   0  0  0  0  0
    5.4648    0.4376   -0.3193 C   0  0  0  0  0
    5.8991    4.1526   -0.3131 N   0  0  0  0  0
    7.0578    4.5343   -1.0351 C   0  0  0  0  0
    7.9045    3.8208   -1.5480 O   0  0  0  0  0
    7.0317    5.9115   -1.0170 N   0  0  0  0  0
    7.9358    6.8450   -1.5190 C   0  0  0  0  0
    7.6478    8.1945   -1.2924 C   0  0  0  0  0
    8.4337    9.1999   -1.7204 N   0  0  0  0  0
    9.5470    8.8599   -2.4034 C   0  0  0  0  0
    9.9138    7.5515   -2.6770 C   0  0  0  0  0
    9.0933    6.5226   -2.2214 C   0  0  0  0  0
    6.4752    8.6199   -0.6522 N   0  0  0  0  0
    5.6096    7.7446   -0.2373 C   0  0  0  0  0
    5.9076    6.2654   -0.3477 C   0  0  0  0  0
    5.2040    5.2755    0.1083 N   0  0  0  0  0
    4.3714    8.1607    0.2663 N   0  0  0  0  0
    3.9241    9.4721    0.1856 C   0  0  0  0  0
    3.5412   10.0997    1.1747 O   0  0  0  0  0
    4.0563   10.1994   -1.1155 C   0  0  0  0  0
    4.2045   11.5932   -1.0854 C   0  0  0  0  0
    4.3789   12.3094   -2.2707 C   0  0  0  0  0
    4.4013   11.6388   -3.4923 C   0  0  0  0  0
    4.2208   10.2564   -3.5341 C   0  0  0  0  0
    4.0296    9.5369   -2.3513 C   0  0  0  0  0
    3.4975    7.3260    0.9300 C   0  0  0  0  0
    2.5144    6.8338    0.3798 O   0  0  0  0  0
    3.8501    6.9659    2.3425 C   0  0  0  0  0
    3.2239    5.8533    2.9195 C   0  0  0  0  0
    3.5702    5.4362    4.2058 C   0  0  0  0  0
    4.5240    6.1444    4.9341 C   0  0  0  0  0
    5.1256    7.2746    4.3824 C   0  0  0  0  0
    4.7923    7.6868    3.0897 C   0  0  0  0  0
    4.0325   -2.9318    1.0666 H   0  0  0  0  0
    5.5708   -2.0600    1.0381 H   0  0  0  0  0
    4.5838   -2.2428   -0.4640 H   0  0  0  0  0
    3.0189    1.3110    1.8560 H   0  0  0  0  0
    3.8749    3.5485    1.3313 H   0  0  0  0  0
    6.7822    1.7833   -1.3242 H   0  0  0  0  0
    5.9166   -0.4114   -0.8220 H   0  0  0  0  0
   10.1549    9.6954   -2.7408 H   0  0  0  0  0
   10.8194    7.3373   -3.2357 H   0  0  0  0  0
    9.3716    5.4939   -2.4315 H   0  0  0  0  0
    4.2024   12.1255   -0.1364 H   0  0  0  0  0
    4.5089   13.3883   -2.2378 H   0  0  0  0  0
    4.5571   12.1960   -4.4131 H   0  0  0  0  0
    4.2347    9.7395   -4.4901 H   0  0  0  0  0
    3.8730    8.4641   -2.4137 H   0  0  0  0  0
    2.4768    5.2940    2.3597 H   0  0  0  0  0
    3.0961    4.5584    4.6379 H   0  0  0  0  0
    4.7914    5.8213    5.9375 H   0  0  0  0  0
    5.8518    7.8401    4.9621 H   0  0  0  0  0
    5.2636    8.5855    2.6995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 48  1  0  0  0
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 19 20  2  0  0  0
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 37 38  1  0  0  0
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 38 39  2  0  0  0
 38 58  1  0  0  0
 39 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475026

>  <PubChem CID>
42626077

>  <Formula>
C29H20N6O4

>  <Molecular Weight>
516.517000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=C(N=CC=C4)N=C(C3=N2)N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)N3C4=C(N=CC=C4)N=C(C3=N2)N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H20N6O4/c1-39-22-16-14-21(15-17-22)35-29(38)33-23-13-8-18-30-24(23)31-25(26(33)32-35)34(27(36)19-9-4-2-5-10-19)28(37)20-11-6-3-7-12-20/h2-18H,1H3

>  <InChI Key>
BRKDNDQASKSJSQ-UHFFFAOYSA-N

