
 CHEMBL2086658

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.0419   -1.3372   -1.2068 C   0  0  0  0  0
    3.8790   -0.2015   -2.2217 C   0  0  0  0  0
    4.6455   -0.5722   -3.5006 C   0  0  0  0  0
    2.4091    0.0387   -2.5890 C   0  0  0  0  0
    4.4986    1.0271   -1.7663 O   0  0  0  0  0
    3.9989    1.6971   -0.6961 C   0  0  0  0  0
    3.1428    1.2491    0.0568 O   0  0  0  0  0
    4.5259    2.9765   -0.5840 N   0  0  0  0  0
    5.7425    3.3770   -1.2848 C   0  0  0  0  0
    5.7251    4.8612   -1.6362 C   0  0  0  0  0
    5.4533    5.7412   -0.4098 C   0  0  0  0  0
    4.1685    5.2739    0.2930 C   0  0  0  0  0
    4.1339    3.7707    0.5723 C   0  0  0  0  0
    6.6680    5.7914    0.4931 C   0  0  0  0  0
    7.6868    6.5896    0.1241 N   0  0  0  0  0
    8.7972    6.5465    0.8966 C   0  0  0  0  0
    8.9429    5.7390    2.0042 C   0  0  0  0  0
    7.8378    4.9718    2.2921 C   0  0  0  0  0
    6.7056    4.9784    1.5617 N   0  0  0  0  0
   10.1242    5.7769    2.6768 O   0  0  0  0  0
   10.2450    4.8539    3.7594 C   0  0  0  0  0
   11.6164    4.9941    4.3671 C   0  0  0  0  0
   11.8319    5.8899    5.4253 C   0  0  0  0  0
   13.0935    6.0033    6.0082 C   0  0  0  0  0
   14.1482    5.2318    5.5157 C   0  0  0  0  0
   13.9528    4.3400    4.4591 C   0  0  0  0  0
   12.6885    4.2309    3.8804 C   0  0  0  0  0
   15.7496    5.3577    6.2720 S   0  0  0  0  0
   15.5541    5.8134    7.6361 O   0  0  0  0  0
   16.4678    4.1282    6.0019 O   0  0  0  0  0
   16.5255    6.6624    5.3574 C   0  0  0  0  0
    3.4864   -1.1490   -0.2836 H   0  0  0  0  0
    5.0929   -1.4575   -0.9212 H   0  0  0  0  0
    3.6828   -2.2878   -1.6166 H   0  0  0  0  0
    5.7056   -0.7481   -3.2833 H   0  0  0  0  0
    4.6114    0.2486   -4.2266 H   0  0  0  0  0
    4.2362   -1.4710   -3.9737 H   0  0  0  0  0
    1.7915    0.2235   -1.7047 H   0  0  0  0  0
    1.9798   -0.8218   -3.1119 H   0  0  0  0  0
    2.3107    0.9231   -3.2291 H   0  0  0  0  0
    5.8709    2.8009   -2.2064 H   0  0  0  0  0
    6.5926    3.1306   -0.6381 H   0  0  0  0  0
    6.6698    5.1375   -2.1194 H   0  0  0  0  0
    4.9303    5.0355   -2.3738 H   0  0  0  0  0
    5.2822    6.7693   -0.7568 H   0  0  0  0  0
    4.0063    5.8280    1.2252 H   0  0  0  0  0
    3.3203    5.5121   -0.3633 H   0  0  0  0  0
    4.7890    3.4879    1.4018 H   0  0  0  0  0
    3.1187    3.4986    0.8839 H   0  0  0  0  0
    9.6029    7.2017    0.5771 H   0  0  0  0  0
    7.7964    4.2907    3.1347 H   0  0  0  0  0
   10.1126    3.8229    3.4057 H   0  0  0  0  0
    9.4887    5.0615    4.5275 H   0  0  0  0  0
   11.0122    6.4943    5.8094 H   0  0  0  0  0
   13.2400    6.6830    6.8452 H   0  0  0  0  0
   14.7690    3.7237    4.0882 H   0  0  0  0  0
   12.5394    3.5367    3.0552 H   0  0  0  0  0
   16.5827    6.3750    4.3056 H   0  0  0  0  0
   17.5309    6.8060    5.7586 H   0  0  0  0  0
   15.9429    7.5775    5.4790 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  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 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  2  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
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086658

>  <PubChem CID>
60155184

>  <Formula>
C22H29N3O5S

>  <Molecular Weight>
447.550000

>  <IUPAC Name>
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperidine-1-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-17(10-12-25)20-23-13-18(14-24-20)29-15-16-5-7-19(8-6-16)31(4,27)28/h5-8,13-14,17H,9-12,15H2,1-4H3

>  <InChI Key>
DBAZGMHROHLDRP-UHFFFAOYSA-N

