
 CHEMBL89822

 81 84  0  0  0  0  0  0  0  0999 V2000
   -2.7131    4.8378   -0.1260 C   0  0  0  0  0
   -1.1868    4.8975   -0.3511 C   0  0  0  0  0
   -0.8723    6.3840   -0.7145 C   0  0  0  0  0
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   -0.9433    4.4925   -2.7405 N   0  0  0  0  0
   -0.2554    3.6911   -3.5564 N   0  0  0  0  0
    0.2735    2.6005   -2.9375 C   0  0  0  0  0
    1.0365    1.6757   -3.5524 N   0  0  0  0  0
    1.5296    0.7577   -2.7066 C   0  0  0  0  0
    1.1963    0.6550   -1.3629 C   0  0  0  0  0
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    3.1354   -0.0746   -0.3720 O   0  0  0  0  0
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    2.2050   -2.5595    0.4250 C   0  0  0  0  0
    0.0583   -2.0108   -0.6473 C   0  0  0  0  0
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   -3.2577    5.1222   -1.0335 H   0  0  0  0  0
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   -0.7109    3.7283    1.4528 H   0  0  0  0  0
   -0.6212    5.4449    1.6879 H   0  0  0  0  0
    0.6601    4.6210    0.7903 H   0  0  0  0  0
    2.2416    0.0678   -3.1549 H   0  0  0  0  0
    0.3423    0.5735    1.0385 H   0  0  0  0  0
   -2.0068    2.2269    0.2875 H   0  0  0  0  0
   -1.6694    1.7086    1.9316 H   0  0  0  0  0
   -2.0031   -0.6210    1.3184 H   0  0  0  0  0
   -2.0648   -0.1924   -0.4026 H   0  0  0  0  0
   -4.1085    1.1390   -0.0623 H   0  0  0  0  0
   -4.0400    0.8472    1.6764 H   0  0  0  0  0
   -3.3550   -1.9131   -0.7275 H   0  0  0  0  0
   -4.4784   -0.8297   -1.5665 H   0  0  0  0  0
   -5.0688   -3.1668   -1.9325 H   0  0  0  0  0
   -5.1103   -3.4907   -0.1824 H   0  0  0  0  0
   -8.0707   -1.2805    0.3924 H   0  0  0  0  0
   -6.9443   -2.3710    1.1974 H   0  0  0  0  0
   -6.3049    0.3114   -0.1522 H   0  0  0  0  0
   -6.3146   -0.0180    1.5864 H   0  0  0  0  0
   -6.5655   -5.0055   -1.0305 H   0  0  0  0  0
   -8.1622   -6.5113   -2.0917 H   0  0  0  0  0
  -10.2244   -5.6183   -3.1354 H   0  0  0  0  0
  -10.6990   -3.2344   -3.0782 H   0  0  0  0  0
  -11.1677   -1.3981   -2.4385 H   0  0  0  0  0
  -10.3687    0.1481   -2.4393 H   0  0  0  0  0
    3.2237   -2.2081    0.6038 H   0  0  0  0  0
    2.2538   -3.4839   -0.1602 H   0  0  0  0  0
    1.7266   -2.7625    1.3864 H   0  0  0  0  0
   -0.4306   -1.3163   -1.3324 H   0  0  0  0  0
   -0.5218   -2.0965    0.2793 H   0  0  0  0  0
    0.1016   -2.9923   -1.1279 H   0  0  0  0  0
    0.6038    3.3953   -5.4377 H   0  0  0  0  0
    0.3183    5.0892   -4.9636 H   0  0  0  0  0
   -1.0629    4.0439   -5.4229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  5  1  0  0  0
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  3 45  1  0  0  0
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  5  6  2  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL89822

>  <PubChem CID>
10555166

>  <Formula>
C29H40F3N7O2

>  <Molecular Weight>
575.681000

>  <IUPAC Name>
3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)C1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C(=O)N(C)C)C

>  <Isomeric SMILES>
CC(C)(C)C1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C(=O)N(C)C)C

>  <InChI Std. ID>
InChI=1S/C29H40F3N7O2/c1-28(2,3)25-23-24(20(27(40)36(4)5)18-34-26(23)37(6)35-25)33-12-9-13-38-14-16-39(17-15-38)21-10-7-8-11-22(21)41-19-29(30,31)32/h7-8,10-11,18H,9,12-17,19H2,1-6H3,(H,33,34)

>  <InChI Key>
KGQVWTUDJMKFST-UHFFFAOYSA-N

