
 CHEMBL1775177

 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.7508    6.8776    1.6767 C   0  0  0  0  0
    0.5974    6.4086    2.0082 N   0  0  0  0  0
    0.8017    6.4570    3.4547 C   0  0  0  0  0
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    3.2673    5.2555    1.2538 O   0  0  0  0  0
    3.5701    5.2017   -0.0702 C   0  0  0  0  0
    2.9276    4.5536   -0.8894 O   0  0  0  0  0
    4.7281    5.9169   -0.3777 N   0  0  0  0  0
    5.3394    5.6440   -1.6730 C   0  0  0  0  0
    6.3607    6.6968   -2.0973 C   0  0  0  0  0
    7.3724    6.9935   -0.9849 C   0  0  0  0  0
    6.5956    7.4185    0.2643 C   0  0  0  0  0
    5.6130    6.3443    0.7014 C   0  0  0  0  0
    8.1513    5.8019   -0.7732 O   0  0  0  0  0
    9.3987    6.0332   -0.2286 C   0  0  0  0  0
    9.6019    7.1298    0.5302 N   0  0  0  0  0
   10.8144    7.2991    1.0793 C   0  0  0  0  0
   11.8883    6.5089    0.9523 N   0  0  0  0  0
   11.6496    5.4230    0.1864 C   0  0  0  0  0
   10.4366    5.1239   -0.4131 C   0  0  0  0  0
   10.6542    3.9090   -1.0761 C   0  0  0  0  0
   11.9046    3.4611   -0.9450 N   0  0  0  0  0
   12.5304    4.4014   -0.1695 N   0  0  0  0  0
   13.9172    4.2534    0.1549 C   0  0  0  0  0
   14.5952    5.1963    0.9421 C   0  0  0  0  0
   15.9467    5.0244    1.2549 C   0  0  0  0  0
   16.6326    3.9118    0.7706 C   0  0  0  0  0
   15.9771    2.9579   -0.0089 C   0  0  0  0  0
   14.6233    3.1328   -0.3200 C   0  0  0  0  0
   18.3353    3.6749    1.2223 S   0  0  0  0  0
   18.5462    4.3469    2.4918 O   0  0  0  0  0
   18.6382    2.2670    1.0678 O   0  0  0  0  0
   19.2250    4.5694   -0.0255 C   0  0  0  0  0
   -0.9002    6.8928    0.5913 H   0  0  0  0  0
   -0.9003    7.9048    2.0272 H   0  0  0  0  0
   -1.5277    6.2453    2.1228 H   0  0  0  0  0
    0.5930    7.4623    3.8392 H   0  0  0  0  0
    1.8449    6.2501    3.7134 H   0  0  0  0  0
    0.1596    5.7470    3.9878 H   0  0  0  0  0
    0.6587    5.1211    0.3609 H   0  0  0  0  0
    0.0422    4.3671    1.8319 H   0  0  0  0  0
    2.2443    3.4399    1.2136 H   0  0  0  0  0
    2.3376    4.2416    2.7643 H   0  0  0  0  0
    4.5563    5.5739   -2.4369 H   0  0  0  0  0
    5.8129    4.6567   -1.6093 H   0  0  0  0  0
    6.8802    6.3430   -2.9956 H   0  0  0  0  0
    5.8366    7.6235   -2.3634 H   0  0  0  0  0
    8.0176    7.8114   -1.3335 H   0  0  0  0  0
    7.2620    7.6348    1.1040 H   0  0  0  0  0
    6.0497    8.3455    0.0464 H   0  0  0  0  0
    6.1421    5.4561    1.0655 H   0  0  0  0  0
    5.0219    6.7357    1.5366 H   0  0  0  0  0
   10.9388    8.1813    1.7002 H   0  0  0  0  0
    9.9500    3.3302   -1.6611 H   0  0  0  0  0
   14.1057    6.0764    1.3464 H   0  0  0  0  0
   16.4450    5.7569    1.8878 H   0  0  0  0  0
   16.4988    2.0724   -0.3674 H   0  0  0  0  0
   14.1284    2.3741   -0.9270 H   0  0  0  0  0
   18.9626    4.1679   -1.0064 H   0  0  0  0  0
   20.2918    4.4306    0.1577 H   0  0  0  0  0
   18.9709    5.6277    0.0430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
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 30 59  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775177

>  <PubChem CID>
21897819

>  <Formula>
C22H28N6O5S

>  <Molecular Weight>
488.563000

>  <IUPAC Name>
2-(dimethylamino)ethyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)CCOC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CN(C)CCOC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H28N6O5S/c1-26(2)12-13-32-22(29)27-10-8-17(9-11-27)33-21-19-14-25-28(20(19)23-15-24-21)16-4-6-18(7-5-16)34(3,30)31/h4-7,14-15,17H,8-13H2,1-3H3

>  <InChI Key>
AIFHIHRKLSGBNE-UHFFFAOYSA-N

