
 CHEMBL1778151

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3022    3.2137   -6.8477 C   0  0  0  0  0
    4.1587    2.4170   -5.5612 C   0  0  0  0  0
    5.1805    2.8601   -4.5203 C   0  0  0  0  0
    5.0945    1.8364   -3.0505 S   0  0  0  0  0
    3.8250    2.0844   -2.4018 O   0  0  0  0  0
    5.5119    0.4961   -3.3945 O   0  0  0  0  0
    6.2952    2.5186   -2.0654 N   0  0  0  0  0
    6.3568    2.0022   -0.6660 C   0  0  0  0  0
    7.3236    0.8165   -0.7410 C   0  0  0  0  0
    8.2252    1.1128   -1.9367 C   0  0  0  0  0
    7.7181    2.4428   -2.4935 C   0  0  0  0  0
    8.4026    3.6593   -1.8522 C   0  0  0  0  0
    8.2408    3.7250   -0.3196 C   0  0  0  0  0
    6.8950    3.1625    0.1851 C   0  0  0  0  0
    9.3245    2.9839    0.2779 O   0  0  0  0  0
    9.7890    3.5052    1.4717 C   0  0  0  0  0
    9.7372    4.8378    1.6448 N   0  0  0  0  0
   10.1901    5.2974    2.8133 C   0  0  0  0  0
   10.6389    4.5498    3.8212 N   0  0  0  0  0
   10.6470    3.2192    3.6055 C   0  0  0  0  0
   10.3085    2.6267    2.4021 C   0  0  0  0  0
   10.4182    1.1566    2.1733 C   0  0  0  0  0
   11.0327    2.3804    4.6456 O   0  0  0  0  0
   10.7488    2.7559    5.9407 C   0  0  0  0  0
   11.6090    2.3216    6.9538 C   0  0  0  0  0
   11.4155    2.6221    8.2665 N   0  0  0  0  0
   10.3301    3.3602    8.5819 C   0  0  0  0  0
    9.4028    3.7957    7.6536 C   0  0  0  0  0
    9.6081    3.4709    6.3160 C   0  0  0  0  0
   12.8067    1.4745    6.6392 C   0  0  0  0  0
    3.5801    2.8661   -7.5927 H   0  0  0  0  0
    5.3059    3.0981   -7.2702 H   0  0  0  0  0
    4.1249    4.2792   -6.6711 H   0  0  0  0  0
    4.2879    1.3515   -5.7847 H   0  0  0  0  0
    3.1429    2.5364   -5.1671 H   0  0  0  0  0
    5.0034    3.8956   -4.2139 H   0  0  0  0  0
    6.1877    2.7676   -4.9329 H   0  0  0  0  0
    5.3778    1.6976   -0.2837 H   0  0  0  0  0
    6.7695   -0.1109   -0.9293 H   0  0  0  0  0
    7.8884    0.6675    0.1840 H   0  0  0  0  0
    9.2858    1.1414   -1.6700 H   0  0  0  0  0
    8.1096    0.3203   -2.6857 H   0  0  0  0  0
    7.8422    2.4951   -3.5772 H   0  0  0  0  0
    9.4651    3.6698   -2.1218 H   0  0  0  0  0
    7.9485    4.5632   -2.2802 H   0  0  0  0  0
    8.2922    4.7874   -0.0569 H   0  0  0  0  0
    6.9784    2.8381    1.2294 H   0  0  0  0  0
    6.1543    3.9723    0.1558 H   0  0  0  0  0
   10.1758    6.3713    2.9622 H   0  0  0  0  0
   10.4662    0.9143    1.1065 H   0  0  0  0  0
    9.5629    0.6355    2.6128 H   0  0  0  0  0
   11.3411    0.7644    2.6160 H   0  0  0  0  0
   10.2188    3.5941    9.6367 H   0  0  0  0  0
    8.5404    4.3762    7.9609 H   0  0  0  0  0
    8.8778    3.7936    5.5806 H   0  0  0  0  0
   12.4996    0.5598    6.1217 H   0  0  0  0  0
   13.3247    1.1792    7.5578 H   0  0  0  0  0
   13.5119    2.0282    6.0127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 15  1  0  0  0
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 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1778151

>  <PubChem CID>
54582684

>  <Formula>
C21H28N4O4S

>  <Molecular Weight>
432.539000

>  <IUPAC Name>
(1S,5S)-3-[5-methyl-6-(2-methylpyridin-3-yl)oxypyrimidin-4-yl]oxy-8-propylsulfonyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCS(=O)(=O)N1C2CCC1CC(C2)OC3=NC=NC(=C3C)OC4=C(N=CC=C4)C

>  <Isomeric SMILES>
CCCS(=O)(=O)N1[C@H]2CC[C@H]1CC(C2)OC3=NC=NC(=C3C)OC4=C(N=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C21H28N4O4S/c1-4-10-30(26,27)25-16-7-8-17(25)12-18(11-16)28-20-14(2)21(24-13-23-20)29-19-6-5-9-22-15(19)3/h5-6,9,13,16-18H,4,7-8,10-12H2,1-3H3/t16-,17-/m0/s1

>  <InChI Key>
FOYJHMAEBATSLY-IRXDYDNUSA-N

