
 CHEMBL188440

 87 89  0  0  0  0  0  0  0  0999 V2000
    7.3181    0.1118    3.2317 C   0  0  0  0  0
    7.4427    1.1451    2.2012 N   0  0  0  0  0
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    2.4568    2.5096    1.7281 H   0  0  0  0  0
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    0.6502    6.9289    3.0555 H   0  0  0  0  0
    3.0563    6.6373    2.8176 H   0  0  0  0  0
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    0.1917    4.6146   -0.8128 H   0  0  0  0  0
    1.8048   -0.6052    0.4239 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL188440

>  <PubChem CID>
44397592

>  <Formula>
C36H40F3N3O4S

>  <Molecular Weight>
667.788000

>  <IUPAC Name>
(E)-N-[2-(dimethylamino)ethyl]-2-phenyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]ethenesulfonamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)S(=O)(=O)C=CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)S(=O)(=O)/C=C/C4=CC=CC=C4.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C34H39N3O2S.C2HF3O2/c1-36(2)24-25-37(40(38,39)26-22-30-11-7-4-8-12-30)28-32-15-19-34(20-16-32)33-17-13-31(14-18-33)27-35-23-21-29-9-5-3-6-10-29;3-2(4,5)1(6)7/h3-20,22,26,35H,21,23-25,27-28H2,1-2H3;(H,6,7)/b26-22+;

>  <InChI Key>
AHFZKVQLXINPHE-LIUXSCBKSA-N

