
 CHEMBL3416876

 47 51  0  0  0  0  0  0  0  0999 V2000
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    3.2166   -0.7049    0.0828 C   0  0  0  0  0
    1.8803   -1.0185   -0.1755 C   0  0  0  0  0
    1.4712   -2.3456   -0.7210 C   0  0  0  0  0
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    1.7056   -3.1559   -0.0267 H   0  0  0  0  0
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   -6.4670    5.6662   -3.1538 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3416876

>  <PubChem CID>
118734428

>  <Formula>
C21H19ClN2O3S

>  <Molecular Weight>
414.904000

>  <IUPAC Name>
(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3CS2(=O)=O)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3CS2(=O)=O)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H19ClN2O3S/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-28(21,26)27/h1-6,11-12,23H,7-10,13H2

>  <InChI Key>
JAIAOPCFCPAFFJ-UHFFFAOYSA-N

