
 CHEMBL1836950

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.0338   -0.9136    0.0393 C   0  0  0  0  0
    4.4116   -0.3223   -0.1073 C   0  0  0  0  0
    4.6627    1.0467   -0.3625 C   0  0  0  0  0
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    7.0611    0.6030   -0.2387 C   0  0  0  0  0
    6.8256   -0.7470   -0.0099 C   0  0  0  0  0
    5.5082   -1.2021    0.0584 C   0  0  0  0  0
    7.9514   -1.5054    0.1479 O   0  0  0  0  0
    7.7849   -2.9170    0.0797 C   0  0  0  0  0
    3.6130    1.9996   -0.5897 N   0  0  0  0  0
    3.6696    3.3874   -0.4583 C   0  0  0  0  0
    2.4683    3.8857   -0.9331 C   0  0  0  0  0
    1.7345    2.7434   -1.2867 C   0  0  0  0  0
    2.3849    1.6051   -1.0458 N   0  0  0  0  0
    2.2984    5.2768   -0.9563 C   0  0  0  0  0
    3.3108    6.0332   -0.4711 N   0  0  0  0  0
    4.4184    5.4450    0.0249 C   0  0  0  0  0
    4.6732    4.1315    0.0502 N   0  0  0  0  0
    5.4668    6.3469    0.5986 C   0  0  0  0  0
    1.1680    5.8813   -1.4712 N   0  0  0  0  0
    1.0273    7.3221   -1.4437 C   0  0  0  0  0
    0.1819    7.7142   -2.6359 C   0  0  0  0  0
    0.5806    8.8926   -3.4949 C   0  0  0  0  0
    0.6944    7.4986   -4.0416 C   0  0  0  0  0
    0.3683    7.7490   -0.1546 C   0  0  0  0  0
    1.1822    8.3851    0.9475 C   0  0  0  0  0
    0.1994    9.2147    0.1736 C   0  0  0  0  0
    2.4260   -0.3186    0.7295 H   0  0  0  0  0
    3.0758   -1.9224    0.4676 H   0  0  0  0  0
    2.5424   -0.9962   -0.9339 H   0  0  0  0  0
    6.2527    2.5210   -0.6450 H   0  0  0  0  0
    8.0821    0.9712   -0.2967 H   0  0  0  0  0
    5.3036   -2.2481    0.2647 H   0  0  0  0  0
    8.7801   -3.3702    0.1175 H   0  0  0  0  0
    7.3184   -3.2127   -0.8661 H   0  0  0  0  0
    7.2169   -3.2896    0.9366 H   0  0  0  0  0
    0.7370    2.6921   -1.7033 H   0  0  0  0  0
    5.1147    7.3820    0.6425 H   0  0  0  0  0
    6.3683    6.3098   -0.0207 H   0  0  0  0  0
    5.7189    6.0263    1.6138 H   0  0  0  0  0
    0.3286    5.3285   -1.5499 H   0  0  0  0  0
    2.0035    7.8138   -1.5493 H   0  0  0  0  0
   -0.8757    7.5451   -2.4690 H   0  0  0  0  0
    1.5010    9.4189   -3.2679 H   0  0  0  0  0
   -0.2061    9.5297   -3.8806 H   0  0  0  0  0
   -0.0163    7.1881   -4.7978 H   0  0  0  0  0
    1.6860    7.0761   -4.1650 H   0  0  0  0  0
   -0.4430    7.0904    0.1345 H   0  0  0  0  0
    2.2395    8.5578    0.7757 H   0  0  0  0  0
    0.9399    8.1254    1.9711 H   0  0  0  0  0
   -0.7142    9.5186    0.6731 H   0  0  0  0  0
    0.5906    9.9524   -0.5177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
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 13 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 20 21  1  0  0  0
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 21 25  1  0  0  0
 21 22  1  0  0  0
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 22 24  1  0  0  0
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 24 47  1  0  0  0
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 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1836950

>  <PubChem CID>
46175148

>  <Formula>
C21H25N5O

>  <Molecular Weight>
363.465000

>  <IUPAC Name>
N-(dicyclopropylmethyl)-1-(4-methoxy-2-methylphenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC)N2C3=C(C=N2)C(=NC(=N3)C)NC(C4CC4)C5CC5

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC)N2C3=C(C=N2)C(=NC(=N3)C)NC(C4CC4)C5CC5

>  <InChI Std. ID>
InChI=1S/C21H25N5O/c1-12-10-16(27-3)8-9-18(12)26-21-17(11-22-26)20(23-13(2)24-21)25-19(14-4-5-14)15-6-7-15/h8-11,14-15,19H,4-7H2,1-3H3,(H,23,24,25)

>  <InChI Key>
AXXAYNKEFXYRBC-UHFFFAOYSA-N

