
 SCHEMBL1279102

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M  END

>  <Chemical Name>
SCHEMBL1279102

>  <PubChem CID>
57944905

>  <Formula>
C22H19NO5S

>  <Molecular Weight>
409.456000

>  <IUPAC Name>
4-[(2-methoxy-5,7-dihydrobenzo[d][2]benzazepin-6-yl)sulfonyl]benzoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(CN(CC3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)O)C=C1

>  <Isomeric SMILES>
COC1=CC2=C(CN(CC3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C22H19NO5S/c1-28-18-9-6-17-14-23(13-16-4-2-3-5-20(16)21(17)12-18)29(26,27)19-10-7-15(8-11-19)22(24)25/h2-12H,13-14H2,1H3,(H,24,25)

>  <InChI Key>
JCLVGASOVFXYMD-UHFFFAOYSA-N

