
 MLS001239249

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M  END

>  <Chemical Name>
MLS001239249

>  <PubChem CID>
24891918

>  <Formula>
C30H34N4O3S2

>  <Molecular Weight>
562.747000

>  <IUPAC Name>
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4)C

>  <InChI Std. ID>
InChI=1S/C30H34N4O3S2/c1-21-18-22(2)28-27(19-21)31-30(38-28)34(16-7-15-32(3)4)29(35)24-10-12-26(13-11-24)39(36,37)33-17-14-23-8-5-6-9-25(23)20-33/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3

>  <InChI Key>
ATLWQJFAEBYNQN-UHFFFAOYSA-N

