
 CHEMBL3288680

 49 54  0  0  0  0  0  0  0  0999 V2000
    0.5775   -0.1207   -0.0277 C   0  0  0  0  0
    2.0429   -0.1105   -0.0228 N   0  0  0  0  0
    2.7900    1.0604   -0.0576 C   0  0  0  0  0
    2.3737    2.3654   -0.0890 C   0  0  0  0  0
    3.5736    3.1413   -0.1071 C   0  0  0  0  0
    4.6559    2.3389   -0.0890 N   0  0  0  0  0
    4.1604    1.0933   -0.0573 N   0  0  0  0  0
    4.9358   -0.0756   -0.0073 C   0  0  0  0  0
    4.2596   -1.3002    0.0586 C   0  0  0  0  0
    2.7674   -1.3601    0.0532 C   0  0  0  0  0
    2.1488   -2.4093    0.1147 O   0  0  0  0  0
    5.0007   -2.4793    0.1380 C   0  0  0  0  0
    6.4012   -2.4230    0.1520 C   0  0  0  0  0
    7.0995   -1.2001    0.0718 C   0  0  0  0  0
    6.3365   -0.0201   -0.0112 C   0  0  0  0  0
    8.5804   -1.1601    0.0822 C   0  0  0  0  0
    9.3454   -2.1378   -0.5823 C   0  0  0  0  0
   10.7557   -2.1174   -0.5664 C   0  0  0  0  0
   11.4318   -1.0897    0.1127 C   0  0  0  0  0
   10.6814   -0.1062    0.7705 C   0  0  0  0  0
    9.2812   -0.1477    0.7590 C   0  0  0  0  0
   12.8318   -1.0801    0.1143 C   0  0  0  0  0
   13.5053   -2.0923   -0.5505 C   0  0  0  0  0
   12.8909   -3.0968   -1.2083 N   0  0  0  0  0
   11.5383   -3.0848   -1.2021 C   0  0  0  0  0
    3.7065    4.6051   -0.1393 C   0  0  0  0  0
    4.9772    5.2036   -0.1396 C   0  0  0  0  0
    5.1175    6.5939   -0.1737 C   0  0  0  0  0
    3.9889    7.4072   -0.2079 C   0  0  0  0  0
    2.7208    6.8326   -0.2065 C   0  0  0  0  0
    2.5791    5.4410   -0.1721 C   0  0  0  0  0
    0.1827   -1.1182   -0.2383 H   0  0  0  0  0
    0.2045    0.5542   -0.8046 H   0  0  0  0  0
    0.2117    0.2083    0.9493 H   0  0  0  0  0
    1.3568    2.7264   -0.0939 H   0  0  0  0  0
    4.5056   -3.4479    0.1983 H   0  0  0  0  0
    6.9492   -3.3615    0.2419 H   0  0  0  0  0
    6.8366    0.9456   -0.0886 H   0  0  0  0  0
    8.8458   -2.9316   -1.1359 H   0  0  0  0  0
   11.1797    0.7003    1.3065 H   0  0  0  0  0
    8.7464    0.6267    1.3051 H   0  0  0  0  0
   13.3940   -0.3041    0.6225 H   0  0  0  0  0
   14.5918   -2.1217   -0.5707 H   0  0  0  0  0
   11.0840   -3.9110   -1.7414 H   0  0  0  0  0
    5.8761    4.5902   -0.1143 H   0  0  0  0  0
    6.1095    7.0384   -0.1749 H   0  0  0  0  0
    4.0979    8.4883   -0.2362 H   0  0  0  0  0
    1.8393    7.4687   -0.2335 H   0  0  0  0  0
    1.5715    5.0360   -0.1733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
 15 38  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288680

>  <PubChem CID>
90643976

>  <Formula>
C26H18N4O

>  <Molecular Weight>
402.457000

>  <IUPAC Name>
8-isoquinolin-7-yl-4-methyl-2-phenylpyrazolo[1,5-a]quinazolin-5-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC(=NN2C3=C(C1=O)C=CC(=C3)C4=CC5=C(C=C4)C=CN=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1C2=CC(=NN2C3=C(C1=O)C=CC(=C3)C4=CC5=C(C=C4)C=CN=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C26H18N4O/c1-29-25-15-23(18-5-3-2-4-6-18)28-30(25)24-14-20(9-10-22(24)26(29)31)19-8-7-17-11-12-27-16-21(17)13-19/h2-16H,1H3

>  <InChI Key>
DUOKBXVNMNQTRT-UHFFFAOYSA-N

