
 MLS000075525

 50 53  0  0  0  0  0  0  0  0999 V2000
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    9.6179    1.2682   -2.1456 C   0  0  0  0  0
   10.3183    1.0297   -0.9842 C   0  0  0  0  0
    9.7500   -0.1349   -0.4121 C   0  0  0  0  0
    8.7329   -0.5418   -1.2560 C   0  0  0  0  0
    8.6555    0.3201   -2.3164 O   0  0  0  0  0
    7.8551   -1.7285   -1.0478 C   0  0  0  0  0
    6.8763   -2.0719   -1.8979 N   0  0  0  0  0
    6.3192   -3.2082   -1.3147 O   0  0  0  0  0
    7.0230   -3.4401   -0.1699 C   0  0  0  0  0
    7.9838   -2.5690    0.0370 N   0  0  0  0  0
    6.6205   -4.6265    0.6322 C   0  0  0  0  0
    6.7897   -4.3623    2.1351 C   0  0  0  0  0
    6.4660   -5.6145    2.9450 C   0  0  0  0  0
    7.2961   -6.8069    2.4782 C   0  0  0  0  0
    7.0506   -7.0431    1.0257 N   0  0  0  0  0
    7.4415   -5.8508    0.2066 C   0  0  0  0  0
    7.7187   -8.5286    0.4814 S   0  0  0  0  0
    9.1215   -8.2899    0.2092 O   0  0  0  0  0
    7.2946   -9.5814    1.3765 O   0  0  0  0  0
    6.8833   -8.7957   -1.0606 C   0  0  0  0  0
    7.6108   -8.8825   -2.2487 C   0  0  0  0  0
    6.9373   -9.1156   -3.4465 C   0  0  0  0  0
    5.5456   -9.2625   -3.4552 C   0  0  0  0  0
    4.8161   -9.1778   -2.2610 C   0  0  0  0  0
    5.4925   -8.9452   -1.0569 C   0  0  0  0  0
    3.3302   -9.3234   -2.2240 C   0  0  0  0  0
    2.7303   -9.1760   -1.1616 O   0  0  0  0  0
    2.5932   -9.6374   -3.4996 C   0  0  0  0  0
   10.5043    3.0187   -2.9739 H   0  0  0  0  0
    8.7627    2.8590   -3.2611 H   0  0  0  0  0
    9.9097    1.8499   -4.1661 H   0  0  0  0  0
   11.1365    1.6217   -0.5978 H   0  0  0  0  0
   10.0406   -0.6243    0.5075 H   0  0  0  0  0
    5.5583   -4.8351    0.4441 H   0  0  0  0  0
    6.1376   -3.5392    2.4522 H   0  0  0  0  0
    7.8190   -4.0495    2.3565 H   0  0  0  0  0
    6.6553   -5.4256    4.0076 H   0  0  0  0  0
    5.3984   -5.8459    2.8426 H   0  0  0  0  0
    8.3627   -6.6265    2.6552 H   0  0  0  0  0
    6.9905   -7.6823    3.0604 H   0  0  0  0  0
    8.5155   -5.6567    0.3243 H   0  0  0  0  0
    7.2528   -6.0533   -0.8537 H   0  0  0  0  0
    8.6945   -8.7797   -2.2494 H   0  0  0  0  0
    7.4967   -9.1890   -4.3775 H   0  0  0  0  0
    5.0564   -9.4444   -4.4084 H   0  0  0  0  0
    4.9427   -8.8880   -0.1181 H   0  0  0  0  0
    2.7091   -8.8182   -4.2139 H   0  0  0  0  0
    1.5268   -9.7491   -3.2800 H   0  0  0  0  0
    2.9500  -10.5795   -3.9236 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 18 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 29 48  1  0  0  0
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 29 50  1  0  0  0
M  END

>  <Chemical Name>
MLS000075525

>  <PubChem CID>
655617

>  <Formula>
C20H21N3O5S

>  <Molecular Weight>
415.464000

>  <IUPAC Name>
1-[3-[3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)S(=O)(=O)C4=CC=CC(=C4)C(=O)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)S(=O)(=O)C4=CC=CC(=C4)C(=O)C

>  <InChI Std. ID>
InChI=1S/C20H21N3O5S/c1-13-8-9-18(27-13)19-21-20(28-22-19)16-6-4-10-23(12-16)29(25,26)17-7-3-5-15(11-17)14(2)24/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3

>  <InChI Key>
AMHQJGAWSNOOKL-UHFFFAOYSA-N

