
 CHEMBL1778241

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.5030   -1.4710   -2.0744 C   0  0  0  0  0
    4.4040   -1.9917   -0.6785 C   0  0  0  0  0
    5.5011   -2.2400    0.1242 C   0  0  0  0  0
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   -3.7055   -3.0329    3.6199 C   0  0  0  0  0
   -4.8178   -3.7618    2.9184 C   0  0  0  0  0
    6.7618   -2.0562   -0.4395 O   0  0  0  0  0
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   10.1434   -2.4396    0.9383 C   0  0  0  0  0
    9.0177   -1.8801    0.3269 C   0  0  0  0  0
    9.1148   -0.2526   -0.2433 Cl  0  0  0  0  0
    3.8170   -2.0060   -2.7402 H   0  0  0  0  0
    5.5058   -1.5927   -2.4957 H   0  0  0  0  0
    4.2555   -0.4043   -2.0931 H   0  0  0  0  0
    4.1005   -3.1409    2.9203 H   0  0  0  0  0
    0.9132   -1.7519    0.9394 H   0  0  0  0  0
    0.2225   -0.7215   -1.7287 H   0  0  0  0  0
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    0.8294   -4.1434   -0.8497 H   0  0  0  0  0
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   -3.7816   -1.9546    3.7073 H   0  0  0  0  0
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    8.9280   -5.5521    1.5773 H   0  0  0  0  0
   10.9783   -4.1863    1.8886 H   0  0  0  0  0
   11.0502   -1.8533    1.0610 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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 10 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1778241

>  <PubChem CID>
54583666

>  <Formula>
C21H24ClN3O4S

>  <Molecular Weight>
449.950000

>  <IUPAC Name>
(1S,5S)-3-[6-(2-chlorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3CCC(C2)N3S(=O)(=O)C4CC4)OC5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C4CC4)OC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C21H24ClN3O4S/c1-13-20(23-12-24-21(13)29-19-5-3-2-4-18(19)22)28-16-10-14-6-7-15(11-16)25(14)30(26,27)17-8-9-17/h2-5,12,14-17H,6-11H2,1H3/t14-,15-/m0/s1

>  <InChI Key>
KCQDKJGXIVQJDK-GJZGRUSLSA-N

