
 CHEMBL293773

 81 84  0  0  0  0  0  0  0  0999 V2000
    5.4645   -2.2607    0.6841 C   0  0  0  0  0
    4.6080   -1.1270    0.1425 C   0  0  0  0  0
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    4.8900   -3.1919    0.7103 H   0  0  0  0  0
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    6.2823    0.0460   -0.5032 H   0  0  0  0  0
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    8.0231    2.9540    2.2212 H   0  0  0  0  0
   11.7194    1.5130    4.9499 H   0  0  0  0  0
   11.3338    1.4514    7.3978 H   0  0  0  0  0
    9.0302    1.6453    8.2983 H   0  0  0  0  0
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    7.4558    1.9803    4.3337 H   0  0  0  0  0
    8.6337    6.4211   -1.1023 H   0  0  0  0  0
    8.5704    4.8525   -1.9819 H   0  0  0  0  0
   10.0274    5.3290   -1.0918 H   0  0  0  0  0
    3.0424    6.2651    0.8292 H   0  0  0  0  0
    5.4451    8.1628    0.6826 H   0  0  0  0  0
    4.3623    7.8597    2.0490 H   0  0  0  0  0
    2.5488    8.9267    0.8879 H   0  0  0  0  0
    3.8968    9.9405    0.3764 H   0  0  0  0  0
    4.2067    8.7874   -1.6762 H   0  0  0  0  0
    3.0275    9.1205   -3.6858 H   0  0  0  0  0
    0.8039    8.1292   -0.1623 H   0  0  0  0  0
   -2.7215    8.7325    0.4317 H   0  0  0  0  0
   -1.2212    9.6696    0.4389 H   0  0  0  0  0
   -1.1984    7.8805    0.6880 H   0  0  0  0  0
   -3.2845   10.2207   -4.1568 H   0  0  0  0  0
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  1  2  1  0  0  0
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  4  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293773

>  <PubChem CID>
44297792

>  <Formula>
C31H38O10S2

>  <Molecular Weight>
634.755000

>  <IUPAC Name>
(5S)-2-[4-[2-(benzenesulfonyl)ethoxy]-3-methoxy-5-propylsulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)oxolane

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCS(=O)(=O)C2=CC=CC=C2)OC)C3CCC(O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCS(=O)(=O)C2=CC=CC=C2)OC)C3CC[C@H](O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H38O10S2/c1-6-15-43(34,35)29-20-22(19-28(38-4)31(29)40-14-16-42(32,33)23-10-8-7-9-11-23)25-13-12-24(41-25)21-17-26(36-2)30(39-5)27(18-21)37-3/h7-11,17-20,24-25H,6,12-16H2,1-5H3/t24-,25?/m0/s1

>  <InChI Key>
BXWTUZMSCVMABI-SKCDSABHSA-N

