
 CHEMBL51888

 67 68  0  0  0  0  0  0  0  0999 V2000
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    4.4907    2.9921   -6.6179 H   0  0  0  0  0
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    0.7883   -0.2636    2.5020 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51888

>  <PubChem CID>
44295874

>  <Formula>
C24H32N2O8S

>  <Molecular Weight>
508.586000

>  <IUPAC Name>
N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCN(CCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCN(CCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H30N2O4S.C2H2O4/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18;3-1(4)2(5)6/h5-11,18,23H,4,12-16H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
NTIWWDGMCSZOLZ-UHFFFAOYSA-N

