
 CHEMBL1775174

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.9412    1.2352   -8.2755 C   0  0  0  0  0
    0.8015    1.5875   -6.9625 S   0  0  0  0  0
   -0.4730    1.9418   -7.5594 O   0  0  0  0  0
    0.8947    0.5222   -5.9819 O   0  0  0  0  0
    1.4766    3.0532   -6.2177 C   0  0  0  0  0
    2.4984    2.9312   -5.2732 C   0  0  0  0  0
    3.0538    4.0805   -4.7032 C   0  0  0  0  0
    2.5699    5.3491   -5.0549 C   0  0  0  0  0
    1.5032    5.4527   -5.9647 C   0  0  0  0  0
    0.9644    4.3065   -6.5560 C   0  0  0  0  0
    3.1469    6.5393   -4.5203 N   0  0  0  0  0
    4.4037    6.7101   -3.9444 C   0  0  0  0  0
    4.5141    8.0583   -3.6438 C   0  0  0  0  0
    3.2871    8.6149   -4.0289 C   0  0  0  0  0
    2.4702    7.7261   -4.5977 N   0  0  0  0  0
    5.7257    8.4925   -3.1153 C   0  0  0  0  0
    6.7200    7.6016   -2.9154 N   0  0  0  0  0
    6.4926    6.3190   -3.2459 C   0  0  0  0  0
    5.3756    5.7892   -3.7663 N   0  0  0  0  0
    5.9195    9.8253   -2.8033 O   0  0  0  0  0
    7.2896   10.2545   -2.8945 C   0  0  0  0  0
    7.6187   10.6607   -4.3339 C   0  0  0  0  0
    6.8485   11.9053   -4.7646 C   0  0  0  0  0
    7.0145   13.0017   -3.8154 N   0  0  0  0  0
    6.7577   12.6921   -2.4154 C   0  0  0  0  0
    7.4977   11.4439   -1.9527 C   0  0  0  0  0
    6.9377   14.3318   -4.2106 C   0  0  0  0  0
    6.9582   15.2808   -3.4351 O   0  0  0  0  0
    6.8163   14.4621   -5.5582 O   0  0  0  0  0
    6.7080   15.7919   -6.0720 C   0  0  0  0  0
    6.6061   15.7119   -7.5915 C   0  0  0  0  0
    6.0125   17.0538   -7.9749 C   0  0  0  0  0
    4.9997   17.3491   -6.8750 C   0  0  0  0  0
    5.4115   16.4996   -5.6723 C   0  0  0  0  0
    2.9323    1.0604   -7.8524 H   0  0  0  0  0
    1.9582    2.0775   -8.9696 H   0  0  0  0  0
    1.5963    0.3363   -8.7914 H   0  0  0  0  0
    2.8639    1.9518   -4.9700 H   0  0  0  0  0
    3.8379    3.9506   -3.9616 H   0  0  0  0  0
    1.1017    6.4249   -6.2481 H   0  0  0  0  0
    0.1527    4.4053   -7.2741 H   0  0  0  0  0
    2.9651    9.6459   -3.9494 H   0  0  0  0  0
    7.3161    5.6303   -3.0796 H   0  0  0  0  0
    7.9833    9.4733   -2.5619 H   0  0  0  0  0
    7.3878    9.8454   -5.0288 H   0  0  0  0  0
    8.6947   10.8611   -4.4100 H   0  0  0  0  0
    7.1954   12.2020   -5.7599 H   0  0  0  0  0
    5.7749   11.6976   -4.8426 H   0  0  0  0  0
    7.0425   13.5375   -1.7792 H   0  0  0  0  0
    5.6745   12.5603   -2.3063 H   0  0  0  0  0
    8.5707   11.6676   -1.8980 H   0  0  0  0  0
    7.1620   11.1861   -0.9415 H   0  0  0  0  0
    7.5899   16.3808   -5.7881 H   0  0  0  0  0
    5.9439   14.8905   -7.8936 H   0  0  0  0  0
    7.5781   15.5325   -8.0609 H   0  0  0  0  0
    6.7937   17.8229   -7.9798 H   0  0  0  0  0
    5.5514   17.0360   -8.9669 H   0  0  0  0  0
    4.9816   18.4165   -6.6322 H   0  0  0  0  0
    3.9900   17.0697   -7.1966 H   0  0  0  0  0
    5.5628   17.1269   -4.7871 H   0  0  0  0  0
    4.6229   15.7803   -5.4223 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775174

>  <PubChem CID>
53630450

>  <Formula>
C23H27N5O5S

>  <Molecular Weight>
485.559000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)OC4CCN(CC4)C(=O)OC5CCCC5

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)OC4CCN(CC4)C(=O)OC5CCCC5

>  <InChI Std. ID>
InChI=1S/C23H27N5O5S/c1-34(30,31)19-8-6-16(7-9-19)28-21-20(14-26-28)22(25-15-24-21)32-18-10-12-27(13-11-18)23(29)33-17-4-2-3-5-17/h6-9,14-15,17-18H,2-5,10-13H2,1H3

>  <InChI Key>
DHRDKLVPQRXOQS-UHFFFAOYSA-N

