
 CHEMBL239659

 85 87  0  0  0  0  0  0  0  0999 V2000
   -0.5729   12.9346   -5.2196 C   0  0  0  0  0
    0.3159   11.7211   -4.9979 C   0  0  0  0  0
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    9.0101    8.2287   -1.2225 C   0  0  0  0  0
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    8.7427   10.1781   -2.1268 H   0  0  0  0  0
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    8.4733    7.5670   -0.5333 H   0  0  0  0  0
   13.1576    8.5862    0.9329 H   0  0  0  0  0
   12.9545   11.2319   -1.6804 H   0  0  0  0  0
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   12.7635    6.3286   -0.7499 H   0  0  0  0  0
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   12.3148   -0.1689   -0.1025 H   0  0  0  0  0
   12.9745    1.4077    1.6791 H   0  0  0  0  0
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   12.0928   -1.0631   -3.4585 H   0  0  0  0  0
   13.6308    0.2803   -4.8409 H   0  0  0  0  0
   13.5275    1.6301   -3.7299 H   0  0  0  0  0
   11.0705    1.8425   -4.1729 H   0  0  0  0  0
   11.1516    0.4818   -5.2940 H   0  0  0  0  0
   12.6695    3.1269   -5.6124 H   0  0  0  0  0
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   12.1773   10.4315    1.5729 H   0  0  0  0  0
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M  CHG  1  41  -1
M  END

>  <Chemical Name>
CHEMBL239659

>  <PubChem CID>
91971071

>  <Formula>
C35H43O5S2-

>  <Molecular Weight>
607.844000

>  <IUPAC Name>
2-(4-butoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate

>  <XlogP>
10.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O

>  <Isomeric SMILES>
CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C35H44O5S2/c1-3-5-7-8-9-10-11-12-13-14-19-33(36)32-18-16-15-17-31(32)28-20-25-34(35(27-28)42(37,38)39)41-30-23-21-29(22-24-30)40-26-6-4-2/h15-18,20-25,27,33,36H,3-13,26H2,1-2H3,(H,37,38,39)/p-1

>  <InChI Key>
GQBHTDSBHZGOKN-UHFFFAOYSA-M

