
 APD668

 57 60  0  0  0  0  0  0  0  0999 V2000
    7.1342   -0.6910   -3.0007 C   0  0  0  0  0
    7.1280    0.5872   -3.8276 C   0  0  0  0  0
    6.1918    0.4688   -5.0228 C   0  0  0  0  0
    6.6460    1.6501   -2.9831 O   0  0  0  0  0
    7.4076    2.7746   -2.9118 C   0  0  0  0  0
    8.4695    2.9182   -3.5068 O   0  0  0  0  0
    6.8488    3.7492   -2.0919 N   0  0  0  0  0
    7.6785    4.8973   -1.7541 C   0  0  0  0  0
    6.8449    6.1450   -1.4977 C   0  0  0  0  0
    5.7694    5.8862   -0.4407 C   0  0  0  0  0
    4.9125    4.6859   -0.8561 C   0  0  0  0  0
    5.7451    3.4508   -1.1845 C   0  0  0  0  0
    6.3728    5.6056    0.8350 O   0  0  0  0  0
    6.6461    6.7303    1.5932 C   0  0  0  0  0
    6.4285    7.9609    1.0819 N   0  0  0  0  0
    6.6694    9.0226    1.8674 C   0  0  0  0  0
    7.0821    9.0224    3.1410 N   0  0  0  0  0
    7.2907    7.7767    3.6181 C   0  0  0  0  0
    7.1311    6.6074    2.8925 C   0  0  0  0  0
    7.5326    5.5896    3.7674 C   0  0  0  0  0
    7.8963    6.0498    4.9649 N   0  0  0  0  0
    7.6716    7.3952    4.9067 N   0  0  0  0  0
    7.7295    8.2017    6.0839 C   0  0  0  0  0
    8.2714    7.6979    7.2750 C   0  0  0  0  0
    8.2396    8.4446    8.4568 C   0  0  0  0  0
    7.6493    9.7039    8.4538 C   0  0  0  0  0
    7.1429   10.2475    7.2726 C   0  0  0  0  0
    7.1840    9.4981    6.0946 C   0  0  0  0  0
    7.5384   10.6467    9.9545 S   0  0  0  0  0
    8.5909   10.1787   10.8318 O   0  0  0  0  0
    7.4364   12.0470    9.5889 O   0  0  0  0  0
    5.9817   10.1327   10.6361 C   0  0  0  0  0
    8.8531    6.4930    7.3396 F   0  0  0  0  0
    7.8015   -0.5806   -2.1391 H   0  0  0  0  0
    7.4707   -1.5464   -3.5944 H   0  0  0  0  0
    6.1375   -0.9087   -2.6016 H   0  0  0  0  0
    8.1461    0.7713   -4.1876 H   0  0  0  0  0
    5.1693    0.2413   -4.7021 H   0  0  0  0  0
    6.5249   -0.3157   -5.7094 H   0  0  0  0  0
    6.1475    1.4163   -5.5705 H   0  0  0  0  0
    8.3915    5.1032   -2.5597 H   0  0  0  0  0
    8.2647    4.6282   -0.8668 H   0  0  0  0  0
    7.5144    6.9540   -1.1866 H   0  0  0  0  0
    6.3629    6.4592   -2.4317 H   0  0  0  0  0
    5.0840    6.7413   -0.3739 H   0  0  0  0  0
    4.2026    4.4352   -0.0592 H   0  0  0  0  0
    4.3265    4.9636   -1.7420 H   0  0  0  0  0
    6.1776    3.0219   -0.2732 H   0  0  0  0  0
    5.0867    2.6910   -1.6184 H   0  0  0  0  0
    6.4980    9.9956    1.4198 H   0  0  0  0  0
    7.5829    4.5235    3.5803 H   0  0  0  0  0
    8.6728    8.0223    9.3593 H   0  0  0  0  0
    6.7046   11.2457    7.2568 H   0  0  0  0  0
    6.7443    9.9520    5.2125 H   0  0  0  0  0
    5.1886   10.3718    9.9265 H   0  0  0  0  0
    5.8229   10.6782   11.5688 H   0  0  0  0  0
    6.0144    9.0600   10.8352 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
  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 41  1  0  0  0
  8 42  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 13  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 33  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
APD668

>  <PubChem CID>
11705608

>  <Formula>
C21H24FN5O5S

>  <Molecular Weight>
477.511000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3

>  <InChI Key>
XTRUQJBVQBUKSQ-UHFFFAOYSA-N

