
 CID 20980918

 63 64  0  0  0  0  0  0  0  0999 V2000
   10.5262    9.2974   -7.0791 C   0  0  0  0  0
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    9.1957    9.7928   -4.8235 N   0  0  0  0  0
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    7.4049    8.8194   -3.8627 O   0  0  0  0  0
    9.4129    7.4878   -3.8622 C   0  0  0  0  0
    8.6218    6.4101   -3.1144 C   0  0  0  0  0
    9.5016    5.2237   -2.6913 C   0  0  0  0  0
   10.6841    5.5604   -1.8200 C   0  0  0  0  0
   10.7069    6.5242   -0.8852 C   0  0  0  0  0
   11.9371    6.9499   -0.1309 C   0  0  0  0  0
   12.3274    8.3941   -0.4570 C   0  0  0  0  0
   11.3214    9.5102   -0.0751 C   0  0  0  0  0
   12.2084   10.7679   -0.0017 C   0  0  0  0  0
   13.5191   10.3176    0.6398 C   0  0  0  0  0
   13.5680    8.8513    0.2855 C   0  0  0  0  0
   14.5002    8.1253    0.5824 O   0  0  0  0  0
   12.4825   11.2609   -1.3103 O   0  0  0  0  0
   10.5989    9.2768    1.2361 C   0  0  0  0  0
    9.2608    9.2137    1.3512 C   0  0  0  0  0
    8.5431    8.8878    2.6319 C   0  0  0  0  0
    7.7254   10.0624    3.1947 C   0  0  0  0  0
    6.6910   10.4410    2.2746 O   0  0  0  0  0
    5.9131   11.5046    2.6565 C   0  0  0  0  0
    6.0293   12.2095    3.8576 C   0  0  0  0  0
    5.1744   13.2794    4.1368 C   0  0  0  0  0
    4.1958   13.6506    3.2189 C   0  0  0  0  0
    4.0721   12.9526    2.0195 C   0  0  0  0  0
    4.9284   11.8840    1.7403 C   0  0  0  0  0
    7.7034    7.7631    2.3774 O   0  0  0  0  0
   11.4677    9.4432   -7.6131 H   0  0  0  0  0
    9.7246    9.8313   -7.5895 H   0  0  0  0  0
   10.3024    8.2293   -7.0056 H   0  0  0  0  0
    8.6049   10.6214   -4.9310 H   0  0  0  0  0
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    9.8020    7.0770   -4.7993 H   0  0  0  0  0
    7.8178    6.0396   -3.7630 H   0  0  0  0  0
    8.1247    6.8420   -2.2370 H   0  0  0  0  0
    9.8843    4.7472   -3.6029 H   0  0  0  0  0
    8.8888    4.4700   -2.1831 H   0  0  0  0  0
   11.5926    4.9932   -2.0188 H   0  0  0  0  0
    9.7946    7.0696   -0.6571 H   0  0  0  0  0
   12.7772    6.2874   -0.3778 H   0  0  0  0  0
   11.7654    6.8160    0.9437 H   0  0  0  0  0
   12.5609    8.4781   -1.5270 H   0  0  0  0  0
   10.5901    9.6132   -0.8871 H   0  0  0  0  0
   11.7521   11.5857    0.5673 H   0  0  0  0  0
   14.3906   10.8341    0.2278 H   0  0  0  0  0
   13.4817   10.4063    1.7276 H   0  0  0  0  0
   11.6491   11.5841   -1.6965 H   0  0  0  0  0
   11.2120    9.1081    2.1214 H   0  0  0  0  0
    8.6340    9.3656    0.4751 H   0  0  0  0  0
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    8.3952   10.9109    3.3825 H   0  0  0  0  0
    7.2556    9.7316    4.1292 H   0  0  0  0  0
    6.7718   11.9546    4.6061 H   0  0  0  0  0
    5.2730   13.8205    5.0749 H   0  0  0  0  0
    3.5302   14.4813    3.4390 H   0  0  0  0  0
    3.3081   13.2391    1.3011 H   0  0  0  0  0
    4.8236   11.3452    0.8018 H   0  0  0  0  0
    6.9298    8.1030    1.8893 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CID 20980918

>  <PubChem CID>
20980918

>  <Formula>
C23H31NO7S

>  <Molecular Weight>
465.561000

>  <IUPAC Name>
7-[3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)

>  <InChI Key>
UQZVCDCIMBLVNR-UHFFFAOYSA-N

