
 CHEMBL519540

 57 61  0  0  0  0  0  0  0  0999 V2000
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    4.0694    3.7869    4.6404 S   0  0  0  0  0
    5.6421    3.1227    4.4367 C   0  0  0  0  0
    6.7586    3.3176    5.2762 C   0  0  0  0  0
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   -0.5356    2.1648   -1.6757 O   0  0  0  0  0
    1.2510   -1.3437    0.5770 H   0  0  0  0  0
    1.6919   -1.4664   -1.0834 H   0  0  0  0  0
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    1.7269    2.2451   -2.5383 H   0  0  0  0  0
    2.2101    2.9419   -1.0081 H   0  0  0  0  0
    2.9082    0.3142   -2.2336 H   0  0  0  0  0
    3.9234    1.4568   -1.4160 H   0  0  0  0  0
    3.6359   -0.6625   -0.1071 H   0  0  0  0  0
    1.2056    0.0512    2.0918 H   0  0  0  0  0
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    2.4985    3.2952    2.8603 H   0  0  0  0  0
    6.6777    3.9279    6.1713 H   0  0  0  0  0
    8.8513    2.8953    5.5621 H   0  0  0  0  0
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    7.0836    1.1423    2.0771 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL519540

>  <PubChem CID>
44589704

>  <Formula>
C25H26ClNO3S

>  <Molecular Weight>
455.997000

>  <IUPAC Name>
N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2(CCC1N(CCC3=CC=C(C=C3)Cl)C(=O)C4=CSC5=CC=CC=C54)OCCO2

>  <Isomeric SMILES>
C1CC2(CCC1N(CCC3=CC=C(C=C3)Cl)C(=O)C4=CSC5=CC=CC=C54)OCCO2

>  <InChI Std. ID>
InChI=1S/C25H26ClNO3S/c26-19-7-5-18(6-8-19)11-14-27(20-9-12-25(13-10-20)29-15-16-30-25)24(28)22-17-31-23-4-2-1-3-21(22)23/h1-8,17,20H,9-16H2

>  <InChI Key>
CFHZVZBMKAANEF-UHFFFAOYSA-N

