
 CHEMBL1775171

 57 60  0  0  0  0  0  0  0  0999 V2000
    9.4924    2.0578   -5.0119 C   0  0  0  0  0
    9.2804    1.8441   -3.5185 C   0  0  0  0  0
   10.5761    1.8611   -2.7128 C   0  0  0  0  0
    8.2868    2.7387   -2.9742 O   0  0  0  0  0
    8.5423    4.0715   -2.8908 C   0  0  0  0  0
    9.5530    4.6062   -3.3255 O   0  0  0  0  0
    7.5370    4.7595   -2.2119 N   0  0  0  0  0
    7.8851    6.0846   -1.7146 C   0  0  0  0  0
    6.6663    6.9446   -1.4098 C   0  0  0  0  0
    5.6659    6.2096   -0.5148 C   0  0  0  0  0
    5.2832    4.8832   -1.1731 C   0  0  0  0  0
    6.5045    4.0277   -1.4846 C   0  0  0  0  0
    6.2349    5.9204    0.7741 O   0  0  0  0  0
    6.0837    6.9301    1.7041 C   0  0  0  0  0
    5.6103    8.1357    1.3209 N   0  0  0  0  0
    5.4542    9.0797    2.2621 C   0  0  0  0  0
    5.7270    8.9838    3.5694 N   0  0  0  0  0
    6.2080    7.7700    3.9124 C   0  0  0  0  0
    6.4035    6.7120    3.0408 C   0  0  0  0  0
    6.8787    5.6675    3.8468 C   0  0  0  0  0
    6.9413    5.9946    5.1401 N   0  0  0  0  0
    6.5477    7.3050    5.1802 N   0  0  0  0  0
    6.5028    8.0062    6.4226 C   0  0  0  0  0
    6.4092    9.4054    6.4632 C   0  0  0  0  0
    6.3377   10.0751    7.6862 C   0  0  0  0  0
    6.3596    9.3446    8.8736 C   0  0  0  0  0
    6.4426    7.9503    8.8536 C   0  0  0  0  0
    6.5342    7.2832    7.6276 C   0  0  0  0  0
    6.2525   10.2021   10.4255 S   0  0  0  0  0
    5.6935   11.5168   10.1641 O   0  0  0  0  0
    5.6328    9.3036   11.3785 O   0  0  0  0  0
    7.9544   10.4098   10.8807 C   0  0  0  0  0
    8.5342    2.0187   -5.5408 H   0  0  0  0  0
   10.1503    1.2867   -5.4253 H   0  0  0  0  0
    9.9369    3.0328   -5.2303 H   0  0  0  0  0
    8.8444    0.8453   -3.3950 H   0  0  0  0  0
   11.1409    2.7863   -2.8598 H   0  0  0  0  0
   11.2248    1.0287   -3.0031 H   0  0  0  0  0
   10.3622    1.7822   -1.6416 H   0  0  0  0  0
    8.5154    6.6029   -2.4463 H   0  0  0  0  0
    8.4929    5.9441   -0.8121 H   0  0  0  0  0
    7.0065    7.8737   -0.9398 H   0  0  0  0  0
    6.1716    7.2184   -2.3500 H   0  0  0  0  0
    4.7392    6.7900   -0.4160 H   0  0  0  0  0
    4.6117    4.3166   -0.5175 H   0  0  0  0  0
    4.7393    5.0897   -2.1036 H   0  0  0  0  0
    6.9591    3.6455   -0.5630 H   0  0  0  0  0
    6.1799    3.1603   -2.0704 H   0  0  0  0  0
    5.0541   10.0311    1.9243 H   0  0  0  0  0
    7.1638    4.6668    3.5461 H   0  0  0  0  0
    6.4105   10.0111    5.5616 H   0  0  0  0  0
    6.2615   11.1608    7.6965 H   0  0  0  0  0
    6.4254    7.3762    9.7780 H   0  0  0  0  0
    6.5904    6.1951    7.6262 H   0  0  0  0  0
    8.4148    9.4260   10.9932 H   0  0  0  0  0
    7.9889   10.9478   11.8301 H   0  0  0  0  0
    8.4612   10.9888   10.1065 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1775171

>  <PubChem CID>
11224944

>  <Formula>
C21H25N5O5S

>  <Molecular Weight>
459.521000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H25N5O5S/c1-14(2)30-21(27)25-10-8-16(9-11-25)31-20-18-12-24-26(19(18)22-13-23-20)15-4-6-17(7-5-15)32(3,28)29/h4-7,12-14,16H,8-11H2,1-3H3

>  <InChI Key>
WMCWRFZUFUHFRB-UHFFFAOYSA-N

