
 CHEMBL3622167

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.0399    4.6752    3.5311 C   0  0  0  0  0
    1.5786    5.3037    2.2137 C   0  0  0  0  0
    0.5404    6.3940    2.4977 C   0  0  0  0  0
    2.7478    5.7891    1.4167 C   0  0  0  0  0
    2.9709    7.0808    1.1463 N   0  0  0  0  0
    4.1552    7.0498    0.4167 O   0  0  0  0  0
    4.5468    5.7366    0.3326 C   0  0  0  0  0
    3.6975    4.9268    0.9227 N   0  0  0  0  0
    5.7079    5.4496   -0.3166 N   0  0  0  0  0
    6.2311    4.0949   -0.1255 C   0  0  0  0  0
    7.2989    3.7663   -1.1746 C   0  0  0  0  0
    8.3838    4.8466   -1.3007 C   0  0  0  0  0
    7.7251    6.2178   -1.4775 C   0  0  0  0  0
    6.7100    6.5152   -0.3809 C   0  0  0  0  0
    9.3429    4.8170   -0.1296 C   0  0  0  0  0
   10.7346    4.2597   -0.3187 C   0  0  0  0  0
   10.5453    5.7392   -0.0819 C   0  0  0  0  0
   10.9304    6.4042    1.2091 C   0  0  0  0  0
   11.0843    5.4294    2.2345 O   0  0  0  0  0
   11.4366    6.0078    3.4890 C   0  0  0  0  0
   11.7562    4.9096    4.4698 C   0  0  0  0  0
   12.6465    5.1539    5.5197 C   0  0  0  0  0
   12.9649    4.1713    6.4510 C   0  0  0  0  0
   12.3757    2.9125    6.3316 C   0  0  0  0  0
   11.4502    2.6491    5.3189 C   0  0  0  0  0
   11.1424    3.6481    4.3933 C   0  0  0  0  0
   12.7705    1.6450    7.5087 S   0  0  0  0  0
   13.2710    2.2978    8.7019 O   0  0  0  0  0
   11.6361    0.7426    7.5741 O   0  0  0  0  0
   14.1191    0.7833    6.7415 C   0  0  0  0  0
   13.2194    6.3610    5.6378 F   0  0  0  0  0
    2.7087    3.8265    3.3485 H   0  0  0  0  0
    1.1861    4.3073    4.1098 H   0  0  0  0  0
    2.5843    5.3986    4.1489 H   0  0  0  0  0
    1.0815    4.5232    1.6232 H   0  0  0  0  0
    0.9639    7.2057    3.1011 H   0  0  0  0  0
   -0.3159    5.9840    3.0440 H   0  0  0  0  0
    0.1626    6.8312    1.5667 H   0  0  0  0  0
    5.4317    3.3511   -0.2196 H   0  0  0  0  0
    6.6467    3.9950    0.8863 H   0  0  0  0  0
    7.7516    2.7941   -0.9429 H   0  0  0  0  0
    6.8029    3.6598   -2.1486 H   0  0  0  0  0
    8.9557    4.6377   -2.2147 H   0  0  0  0  0
    8.4759    7.0148   -1.5045 H   0  0  0  0  0
    7.2123    6.2374   -2.4483 H   0  0  0  0  0
    7.2090    6.6203    0.5903 H   0  0  0  0  0
    6.2522    7.4835   -0.6182 H   0  0  0  0  0
    8.8546    4.6129    0.8178 H   0  0  0  0  0
   11.0496    3.9474   -1.3081 H   0  0  0  0  0
   11.1475    3.6481    0.4762 H   0  0  0  0  0
   10.7168    6.4012   -0.9236 H   0  0  0  0  0
   10.1525    7.1219    1.4941 H   0  0  0  0  0
   11.8749    6.9416    1.0705 H   0  0  0  0  0
   10.5979    6.6024    3.8678 H   0  0  0  0  0
   12.3119    6.6539    3.3533 H   0  0  0  0  0
   13.6600    4.4022    7.2533 H   0  0  0  0  0
   10.9623    1.6793    5.2427 H   0  0  0  0  0
   10.4232    3.4387    3.6020 H   0  0  0  0  0
   13.7790    0.3550    5.7969 H   0  0  0  0  0
   14.4395   -0.0134    7.4163 H   0  0  0  0  0
   14.9407    1.4828    6.5775 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 15 17  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 26 58  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3622167

>  <PubChem CID>
90115611

>  <Formula>
C22H30FN3O4S

>  <Molecular Weight>
451.557000

>  <IUPAC Name>
5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)C1=NOC(=N1)N2CCC(CC2)C3CC3COCC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC(C)C1=NOC(=N1)N2CCC(CC2)[C@H]3C[C@H]3COCC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C22H30FN3O4S/c1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3/t17-,19+/m0/s1

>  <InChI Key>
CXAYQFMDBUKUOW-PKOBYXMFSA-N

