
 CHEMBL3093421

 80 84  0  0  0  0  0  0  0  0999 V2000
    8.6625   -5.3684    6.6981 C   0  0  0  0  0
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   18.8277    5.5123   -0.0204 H   0  0  0  0  0
   16.4531    6.1366   -0.3637 H   0  0  0  0  0
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   13.5025   -1.3934    0.3346 H   0  0  0  0  0
   14.8730   -1.2854   -0.7447 H   0  0  0  0  0
   13.9040   -2.8532   -2.3193 H   0  0  0  0  0
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   12.9867   -3.2950    1.2809 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093421

>  <PubChem CID>
72725274

>  <Formula>
C32H36ClN5O4S2

>  <Molecular Weight>
654.241000

>  <IUPAC Name>
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)C2=C(SC(=N2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5)Cl

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)C2=C(SC(=N2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5)Cl

>  <InChI Std. ID>
InChI=1S/C32H36ClN5O4S2/c1-44(40,41)36-27-14-12-26(13-15-27)29-30(33)43-31(34-29)35-32(39)38(19-18-37-20-22-42-23-21-37)17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,28,36H,16-23H2,1H3,(H,34,35,39)

>  <InChI Key>
DWXQINXFFZFEND-UHFFFAOYSA-N

