
 CHEMBL3087709

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.7446   -6.8355    0.3375 C   0  0  0  0  0
    1.9981   -6.1505    0.5324 N   0  0  0  0  0
    2.1685   -4.7938    0.4773 C   0  0  0  0  0
    3.5105   -4.5886    0.7437 C   0  0  0  0  0
    3.9501   -3.2564    0.7602 C   0  0  0  0  0
    3.0530   -2.2784    0.5037 N   0  0  0  0  0
    1.7747   -2.6217    0.2569 C   0  0  0  0  0
    1.2394   -3.8573    0.2248 N   0  0  0  0  0
    5.3012   -2.9966    1.0315 N   0  0  0  0  0
    5.8590   -1.7407    1.1353 C   0  0  0  0  0
    5.2619   -0.6718    1.0723 O   0  0  0  0  0
    7.3325   -1.7029    1.3836 C   0  0  0  0  0
    8.1972   -2.7199    0.9681 C   0  0  0  0  0
    9.5740   -2.6171    1.2150 C   0  0  0  0  0
   10.1245   -1.5030    1.8750 C   0  0  0  0  0
    9.2415   -0.4849    2.2710 C   0  0  0  0  0
    7.8666   -0.5789    2.0242 C   0  0  0  0  0
   11.5767   -1.4048    2.1358 C   0  0  0  0  0
   12.3110   -2.5130    2.5953 C   0  0  0  0  0
   13.6845   -2.4241    2.8430 C   0  0  0  0  0
   14.3530   -1.2205    2.6420 C   0  0  0  0  0
   13.6495   -0.1078    2.1911 C   0  0  0  0  0
   12.2769   -0.2010    1.9382 C   0  0  0  0  0
    4.1606   -5.7888    0.9462 N   0  0  0  0  0
    3.2245   -6.7173    0.8103 C   0  0  0  0  0
    3.4768   -8.1244    0.9419 C   0  0  0  0  0
    4.6815   -8.7527    1.2172 C   0  0  0  0  0
    4.4360  -10.1463    1.2528 C   0  0  0  0  0
    3.0965  -10.2986    0.9964 C   0  0  0  0  0
    2.5102   -9.0907    0.8065 O   0  0  0  0  0
   -0.0586   -6.1124    0.1758 H   0  0  0  0  0
    0.5208   -7.4196    1.2338 H   0  0  0  0  0
    0.8313   -7.4798   -0.5410 H   0  0  0  0  0
    1.0943   -1.7982    0.0600 H   0  0  0  0  0
    5.8556   -3.8212    1.2182 H   0  0  0  0  0
    7.8355   -3.5845    0.4199 H   0  0  0  0  0
   10.2245   -3.4152    0.8608 H   0  0  0  0  0
    9.6138    0.3980    2.7875 H   0  0  0  0  0
    7.2122    0.2335    2.3369 H   0  0  0  0  0
   11.8133   -3.4626    2.7800 H   0  0  0  0  0
   14.2286   -3.2957    3.1974 H   0  0  0  0  0
   15.4197   -1.1494    2.8371 H   0  0  0  0  0
   14.1669    0.8348    2.0320 H   0  0  0  0  0
   11.7583    0.6824    1.5708 H   0  0  0  0  0
    5.6254   -8.2486    1.3742 H   0  0  0  0  0
    5.1456  -10.9396    1.4421 H   0  0  0  0  0
    2.4401  -11.1546    0.9193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  2  0  0  0
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 23 44  1  0  0  0
 24 25  2  0  0  0
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 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3087709

>  <PubChem CID>
76313599

>  <Formula>
C23H17N5O2

>  <Molecular Weight>
395.422000

>  <IUPAC Name>
N-[8-(furan-2-yl)-9-methylpurin-6-yl]-4-phenylbenzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=NC=N2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=C1C5=CC=CO5

>  <Isomeric SMILES>
CN1C2=C(C(=NC=N2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=C1C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C23H17N5O2/c1-28-21(18-8-5-13-30-18)26-19-20(24-14-25-22(19)28)27-23(29)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-14H,1H3,(H,24,25,27,29)

>  <InChI Key>
AFPYJJLDUPLMID-UHFFFAOYSA-N

