
 CHEMBL313775

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.4613    3.5483    2.6872 C   0  0  0  0  0
    4.5649    3.4520    1.7033 C   0  0  0  0  0
    5.8075    3.3892    2.2099 N   0  0  0  0  0
    6.5820    3.1741    1.1378 N   0  0  0  0  0
    5.8884    3.1282   -0.0362 C   0  0  0  0  0
    6.4437    2.8814   -1.2365 N   0  0  0  0  0
    5.5372    2.8171   -2.2272 C   0  0  0  0  0
    4.1647    3.0165   -2.0950 C   0  0  0  0  0
    3.6024    3.3385   -0.8138 C   0  0  0  0  0
    4.5434    3.3497    0.2674 C   0  0  0  0  0
    2.2140    3.5566   -0.7299 N   0  0  0  0  0
    1.5938    4.4757    0.2113 C   0  0  0  0  0
    0.1815    4.8255   -0.2765 C   0  0  0  0  0
   -0.4263    5.9611    0.5575 C   0  0  0  0  0
   -1.7793    6.3078    0.0955 N   0  0  0  0  0
   -2.8264    5.3884    0.5875 C   0  0  0  0  0
   -3.1283    5.4500    2.1048 C   0  0  0  0  0
   -3.3419    6.8270    2.6245 N   0  0  0  0  0
   -2.3914    7.8209    2.0675 C   0  0  0  0  0
   -2.1715    7.6587    0.5451 C   0  0  0  0  0
   -3.6601    6.9476    4.0121 C   0  0  0  0  0
   -3.9053    5.7894    4.7914 C   0  0  0  0  0
   -4.2408    5.8341    6.1494 C   0  0  0  0  0
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   -3.8166    8.1896    4.7022 C   0  0  0  0  0
   -3.7725    9.3556    3.9804 O   0  0  0  0  0
   -3.2460   10.5421    4.5889 C   0  0  0  0  0
   -1.7331   10.5553    4.7820 C   0  0  0  0  0
   -1.2434   11.7969    4.5353 F   0  0  0  0  0
   -1.3914   10.2409    6.0514 F   0  0  0  0  0
   -1.0833    9.7102    3.9542 F   0  0  0  0  0
    3.4030    2.9049   -3.3797 C   0  0  0  0  0
    3.9030    2.3420   -4.3497 O   0  0  0  0  0
    2.1594    3.4888   -3.4238 N   0  0  0  0  0
    1.4095    3.5878   -4.6487 C   0  0  0  0  0
    7.9971    2.9642    1.3165 C   0  0  0  0  0
    3.8143    3.3417    3.7047 H   0  0  0  0  0
    2.6861    2.8075    2.4721 H   0  0  0  0  0
    3.0352    4.5551    2.6936 H   0  0  0  0  0
    5.9750    2.5989   -3.2015 H   0  0  0  0  0
    1.6848    2.7020   -0.9173 H   0  0  0  0  0
    2.1956    5.3871    0.3026 H   0  0  0  0  0
    1.4872    4.0094    1.1883 H   0  0  0  0  0
   -0.4411    3.9245   -0.2200 H   0  0  0  0  0
    0.2110    5.1233   -1.3321 H   0  0  0  0  0
    0.2293    6.8328    0.4286 H   0  0  0  0  0
   -0.4013    5.7110    1.6240 H   0  0  0  0  0
   -2.5894    4.3549    0.3105 H   0  0  0  0  0
   -3.7540    5.6209    0.0462 H   0  0  0  0  0
   -4.0354    4.8523    2.2574 H   0  0  0  0  0
   -2.3010    4.9742    2.6463 H   0  0  0  0  0
   -2.7600    8.8406    2.1658 H   0  0  0  0  0
   -1.4314    7.7412    2.5897 H   0  0  0  0  0
   -3.1027    7.9302    0.0283 H   0  0  0  0  0
   -1.4316    8.3940    0.2046 H   0  0  0  0  0
   -3.8468    4.7935    4.3646 H   0  0  0  0  0
   -4.4220    4.9102    6.6928 H   0  0  0  0  0
   -4.6436    7.0946    7.8386 H   0  0  0  0  0
   -4.3352    9.1574    6.5924 H   0  0  0  0  0
   -3.7673   10.8087    5.5134 H   0  0  0  0  0
   -3.4947   11.3469    3.8876 H   0  0  0  0  0
    1.8763    4.0297   -2.6117 H   0  0  0  0  0
    1.7945    4.4333   -5.2246 H   0  0  0  0  0
    0.3584    3.7553   -4.4023 H   0  0  0  0  0
    1.5146    2.6718   -5.2357 H   0  0  0  0  0
    8.4335    2.5465    0.4062 H   0  0  0  0  0
    8.1441    2.2619    2.1417 H   0  0  0  0  0
    8.4591    3.9266    1.5480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313775

>  <PubChem CID>
10697270

>  <Formula>
C25H32F3N7O2

>  <Molecular Weight>
519.573000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C(=O)NC)C

>  <Isomeric SMILES>
CC1=NN(C2=NC=C(C(=C12)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C(=O)NC)C

>  <InChI Std. ID>
InChI=1S/C25H32F3N7O2/c1-17-21-22(18(24(36)29-2)15-31-23(21)33(3)32-17)30-9-6-10-34-11-13-35(14-12-34)19-7-4-5-8-20(19)37-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,36)(H,30,31)

>  <InChI Key>
BOCOQKWHWGXVMJ-UHFFFAOYSA-N

