
 SCHEMBL2948159

 52 55  0  0  0  0  0  0  0  0999 V2000
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    3.7129   -0.9994    0.9204 C   0  0  0  0  0
    2.8309   -2.3484    0.2983 S   0  0  0  0  0
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    5.6610    0.3144    0.9497 O   0  0  0  0  0
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    2.0063    0.9363    4.6363 H   0  0  0  0  0
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  6  8  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2948159

>  <PubChem CID>
11495124

>  <Formula>
C22H25ClO3S

>  <Molecular Weight>
404.949000

>  <IUPAC Name>


>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C3C(C3(C)C)CC2=C(S1)C(=O)CCC4=C(C=C(C=C4)OCCO)Cl

>  <Isomeric SMILES>
CC1=C2[C@H]3[C@H](C3(C)C)CC2=C(S1)C(=O)CCC4=C(C=C(C=C4)OCCO)Cl

>  <InChI Std. ID>
InChI=1S/C22H25ClO3S/c1-12-19-15(11-16-20(19)22(16,2)3)21(27-12)18(25)7-5-13-4-6-14(10-17(13)23)26-9-8-24/h4,6,10,16,20,24H,5,7-9,11H2,1-3H3/t16-,20-/m1/s1

>  <InChI Key>
AARLLBMOTZFNIP-OXQOHEQNSA-N

