
 CHEMBL91605

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.8371    2.3683    2.0846 C   0  0  0  0  0
    1.4521    1.3395    1.2063 C   0  0  0  0  0
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    1.2843    2.0090   -4.6704 O   0  0  0  0  0
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   -1.3249    2.0998   -5.5583 C   0  0  0  0  0
    3.5547   -1.4356    0.9326 C   0  0  0  0  0
    1.0542    2.1741    3.1426 H   0  0  0  0  0
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    1.2252    3.3625    1.8414 H   0  0  0  0  0
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    0.6285    4.7287   -1.8287 H   0  0  0  0  0
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   -2.7316    1.6872    6.1995 H   0  0  0  0  0
    0.7519    4.1129    6.2929 H   0  0  0  0  0
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   -4.9503    3.0078    6.1298 H   0  0  0  0  0
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    3.1022   -2.3511    0.5455 H   0  0  0  0  0
    3.7588   -1.5473    2.0011 H   0  0  0  0  0
    4.4817   -1.2082    0.4000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL91605

>  <PubChem CID>
10624682

>  <Formula>
C25H34FN7O2

>  <Molecular Weight>
483.592000

>  <IUPAC Name>
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=C(C=C(C=C4)F)OC)C(=O)N(C)C)C

>  <Isomeric SMILES>
CC1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=C(C=C(C=C4)F)OC)C(=O)N(C)C)C

>  <InChI Std. ID>
InChI=1S/C25H34FN7O2/c1-17-22-23(19(25(34)30(2)3)16-28-24(22)31(4)29-17)27-9-6-10-32-11-13-33(14-12-32)20-8-7-18(26)15-21(20)35-5/h7-8,15-16H,6,9-14H2,1-5H3,(H,27,28)

>  <InChI Key>
JEHYIUUKVDHKND-UHFFFAOYSA-N

