
 CHEMBL2087414

 60 62  0  0  0  0  0  0  0  0999 V2000
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    6.0109   -0.8864   -1.0923 H   0  0  0  0  0
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    3.7234   -4.4170   -1.3770 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2087414

>  <PubChem CID>
12085225

>  <Formula>
C23H27N5O4S

>  <Molecular Weight>
469.560000

>  <IUPAC Name>
2-[2-[(2-cyanophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CCOCC(=O)N(C)CC1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=CC=C3C#N

>  <Isomeric SMILES>
CN(CCOCC(=O)N(C)CC1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C23H27N5O4S/c1-27(16-18-7-9-19(10-8-18)23-25-11-12-26-23)22(29)17-32-14-13-28(2)33(30,31)21-6-4-3-5-20(21)15-24/h3-10H,11-14,16-17H2,1-2H3,(H,25,26)

>  <InChI Key>
KKZMKHPCPHNTJO-UHFFFAOYSA-N

