
 CHEMBL1951011

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.8278    0.0253    1.5417 C   0  0  0  0  0
    2.1946    0.2321    0.9792 C   0  0  0  0  0
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    3.1655   -5.6747    1.2006 N   0  0  0  0  0
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    4.4278   -3.6922    0.4754 C   0  0  0  0  0
    3.0627   -7.0564    1.1274 C   0  0  0  0  0
    2.5628   -7.7506    2.0066 O   0  0  0  0  0
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    1.6836    2.4846    0.4191 O   0  0  0  0  0
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    3.6828    6.8506   -3.9457 O   0  0  0  0  0
    1.2389    6.5337   -4.8388 C   0  0  0  0  0
    1.0519    5.0264    1.0888 F   0  0  0  0  0
    0.8254   -0.7596    2.3054 H   0  0  0  0  0
    0.1259   -0.2488    0.7492 H   0  0  0  0  0
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    4.6804   -2.2660    2.0858 H   0  0  0  0  0
    2.8662   -3.2425    3.5500 H   0  0  0  0  0
    4.3145   -4.2241    3.2884 H   0  0  0  0  0
    2.3907   -5.6628    3.1586 H   0  0  0  0  0
    1.5725   -4.6208    1.9940 H   0  0  0  0  0
    4.0118   -5.4243   -0.7225 H   0  0  0  0  0
    2.5812   -4.4605   -0.3676 H   0  0  0  0  0
    5.4028   -4.1066    0.7610 H   0  0  0  0  0
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    2.8717   -8.8069   -2.2293 H   0  0  0  0  0
    3.6289  -10.3725   -1.8602 H   0  0  0  0  0
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    2.7965    4.0932   -3.7349 H   0  0  0  0  0
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    1.3150    7.3395   -5.5731 H   0  0  0  0  0
    0.2127    6.4588   -4.4748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951011

>  <PubChem CID>
11503692

>  <Formula>
C21H26FN3O6S

>  <Molecular Weight>
467.512000

>  <IUPAC Name>
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)OC3=C(C=C(C=C3)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)OC3=C(C=C(C=C3)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C21H26FN3O6S/c1-13(2)29-21(26)25-9-7-15(8-10-25)30-19-14(3)20(24-12-23-19)31-18-6-5-16(11-17(18)22)32(4,27)28/h5-6,11-13,15H,7-10H2,1-4H3

>  <InChI Key>
FEGPUMZPRQGWFH-UHFFFAOYSA-N

