
 CHEMBL1775173

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9873    6.9475   -2.8724 C   0  0  0  0  0
    3.3653    6.3845   -2.5347 C   0  0  0  0  0
    4.4493    7.4396   -2.7644 C   0  0  0  0  0
    3.3889    5.8605   -1.0914 C   0  0  0  0  0
    4.6846    5.3476   -0.7488 O   0  0  0  0  0
    4.9651    4.0907   -1.1879 C   0  0  0  0  0
    4.1642    3.3858   -1.7876 O   0  0  0  0  0
    6.2666    3.7090   -0.8961 N   0  0  0  0  0
    6.6267    2.3166   -1.1309 C   0  0  0  0  0
    8.1172    2.1395   -1.3870 C   0  0  0  0  0
    8.9653    2.8166   -0.3081 C   0  0  0  0  0
    8.5734    4.2898   -0.1954 C   0  0  0  0  0
    7.0798    4.4478    0.0687 C   0  0  0  0  0
    8.7141    2.1532    0.9401 O   0  0  0  0  0
    9.7815    2.1099    1.8108 C   0  0  0  0  0
   10.9735    2.6407    1.4637 N   0  0  0  0  0
   11.9945    2.5139    2.3292 C   0  0  0  0  0
   11.9951    1.8839    3.5137 N   0  0  0  0  0
   10.7776    1.3915    3.8291 C   0  0  0  0  0
    9.6368    1.5077    3.0553 C   0  0  0  0  0
    8.6158    0.9405    3.8330 C   0  0  0  0  0
    9.0469    0.5203    5.0260 N   0  0  0  0  0
   10.4029    0.6816    4.9639 N   0  0  0  0  0
   11.2420    0.0917    5.9492 C   0  0  0  0  0
   10.7152   -0.2295    7.2099 C   0  0  0  0  0
   11.5184   -0.8578    8.1662 C   0  0  0  0  0
   12.8340   -1.1998    7.8437 C   0  0  0  0  0
   13.3605   -0.9051    6.5841 C   0  0  0  0  0
   12.5709   -0.2394    5.6448 C   0  0  0  0  0
   13.8448   -2.0637    9.0218 S   0  0  0  0  0
   13.1409   -2.0657   10.2903 O   0  0  0  0  0
   14.2553   -3.3024    8.3898 O   0  0  0  0  0
   15.2766   -1.0346    9.2135 C   0  0  0  0  0
    1.2140    6.1826   -2.7461 H   0  0  0  0  0
    1.9521    7.2901   -3.9119 H   0  0  0  0  0
    1.7353    7.7958   -2.2271 H   0  0  0  0  0
    3.5737    5.5532   -3.2191 H   0  0  0  0  0
    4.3189    8.2953   -2.0938 H   0  0  0  0  0
    4.4186    7.8079   -3.7953 H   0  0  0  0  0
    5.4482    7.0241   -2.5943 H   0  0  0  0  0
    2.6172    5.0988   -0.9235 H   0  0  0  0  0
    3.1800    6.6765   -0.3897 H   0  0  0  0  0
    6.0680    1.9237   -1.9882 H   0  0  0  0  0
    6.3110    1.7424   -0.2517 H   0  0  0  0  0
    8.3457    1.0683   -1.4288 H   0  0  0  0  0
    8.3705    2.5700   -2.3642 H   0  0  0  0  0
   10.0109    2.7217   -0.6255 H   0  0  0  0  0
    9.1279    4.7752    0.6156 H   0  0  0  0  0
    8.8340    4.8054   -1.1278 H   0  0  0  0  0
    6.8174    4.0755    1.0664 H   0  0  0  0  0
    6.8308    5.5135    0.0488 H   0  0  0  0  0
   12.9333    2.9708    2.0297 H   0  0  0  0  0
    7.5644    0.8443    3.5914 H   0  0  0  0  0
    9.6840    0.0139    7.4628 H   0  0  0  0  0
   11.1016   -1.0944    9.1433 H   0  0  0  0  0
   14.3656   -1.2156    6.3086 H   0  0  0  0  0
   12.9946   -0.0543    4.6606 H   0  0  0  0  0
   15.8118   -0.9746    8.2642 H   0  0  0  0  0
   15.9223   -1.4940    9.9653 H   0  0  0  0  0
   14.9637   -0.0441    9.5479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  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
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  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 14  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
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 13 51  1  0  0  0
 14 15  1  0  0  0
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 15 20  1  0  0  0
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 24 29  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 30  1  0  0  0
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 30 33  1  0  0  0
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 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775173

>  <PubChem CID>
11271424

>  <Formula>
C22H27N5O5S

>  <Molecular Weight>
473.548000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H27N5O5S/c1-15(2)13-31-22(28)26-10-8-17(9-11-26)32-21-19-12-25-27(20(19)23-14-24-21)16-4-6-18(7-5-16)33(3,29)30/h4-7,12,14-15,17H,8-11,13H2,1-3H3

>  <InChI Key>
CZAVZXWEZRFGSK-UHFFFAOYSA-N

