
 CHEMBL1078269

 50 53  0  0  0  0  0  0  0  0999 V2000
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    0.7324   -3.3705    0.1487 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1078269

>  <PubChem CID>
46882754

>  <Formula>
C23H21N3O2S

>  <Molecular Weight>
403.500000

>  <IUPAC Name>
4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)pyridin-2-yl]benzonitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC2=C1C=CC(=C2)CS(=O)(=O)C3=CN=C(C=C3)C4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1CNCCC2=C1C=CC(=C2)CS(=O)(=O)C3=CN=C(C=C3)C4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C23H21N3O2S/c24-14-17-1-5-20(6-2-17)23-8-7-22(15-26-23)29(27,28)16-18-3-4-19-9-11-25-12-10-21(19)13-18/h1-8,13,15,25H,9-12,16H2

>  <InChI Key>
FMCJDOXISSESTF-UHFFFAOYSA-N

