
 CHEMBL224179

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.4998    6.7353   -0.0095 C   0  0  0  0  0
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    7.3552    2.7879   -1.2834 C   0  0  0  0  0
    6.6636    2.6766   -2.5118 N   0  0  0  0  0
    6.9682    1.4868   -3.3158 C   0  0  0  0  0
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    9.8638    2.8516   -2.0843 C   0  0  0  0  0
   11.0484    2.8859   -1.4659 N   0  0  0  0  0
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   12.1325   -1.3521   -1.1030 C   0  0  0  0  0
   11.6241   -0.4556   -0.1614 C   0  0  0  0  0
   12.8467    1.5441    2.9952 Cl  0  0  0  0  0
    2.6520    7.6352   -0.6141 H   0  0  0  0  0
    2.1381    7.0448    0.9757 H   0  0  0  0  0
    1.7241    6.1312   -0.4902 H   0  0  0  0  0
    4.5748    6.5967    0.5447 H   0  0  0  0  0
    4.1576    5.7006   -0.8972 H   0  0  0  0  0
    2.8719    4.0259    0.5529 H   0  0  0  0  0
    3.3555    4.9563    1.9722 H   0  0  0  0  0
    6.8929    3.1048    2.1003 H   0  0  0  0  0
    5.6472    2.7091   -2.3483 H   0  0  0  0  0
    8.0427    1.3094   -3.4269 H   0  0  0  0  0
    6.6012    1.6668   -4.3339 H   0  0  0  0  0
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    3.3358   -1.4497   -2.9546 H   0  0  0  0  0
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    6.8300   -2.3542   -0.6267 H   0  0  0  0  0
    7.9594   -0.3488   -1.5245 H   0  0  0  0  0
    9.8418    2.8692   -3.1660 H   0  0  0  0  0
   11.4490    3.5800    1.6173 H   0  0  0  0  0
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   14.5413    1.0735    0.7229 H   0  0  0  0  0
   15.4228   -0.5332   -0.9122 H   0  0  0  0  0
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   11.4610   -2.0196   -1.6366 H   0  0  0  0  0
   10.5509   -0.4386    0.0169 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL224179

>  <PubChem CID>
11633747

>  <Formula>
C25H25ClN4O2

>  <Molecular Weight>
448.951000

>  <IUPAC Name>
propyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCOC(=O)C1=CN=C2C(=C1NCC3=CC=CC=C3)C=NN2CC(C4=CC=CC=C4)Cl

>  <Isomeric SMILES>
CCCOC(=O)C1=CN=C2C(=C1NCC3=CC=CC=C3)C=NN2CC(C4=CC=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H25ClN4O2/c1-2-13-32-25(31)21-15-28-24-20(23(21)27-14-18-9-5-3-6-10-18)16-29-30(24)17-22(26)19-11-7-4-8-12-19/h3-12,15-16,22H,2,13-14,17H2,1H3,(H,27,28)

>  <InChI Key>
BNMWLSCYWFHYNL-UHFFFAOYSA-N

