
 CHEMBL3764739

 58 61  0  0  0  0  0  0  0  0999 V2000
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    2.6761   -5.6182    1.7439 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3764739

>  <PubChem CID>
127040381

>  <Formula>
C22H26F3N5OS

>  <Molecular Weight>
465.539000

>  <IUPAC Name>
4-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C=CC=C1C2=NN=C(N2C)SCCCN3CCOC(C3)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CN1C=CC=C1C2=NN=C(N2C)SCCCN3CCOC(C3)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H26F3N5OS/c1-28-10-3-5-18(28)20-26-27-21(29(20)2)32-14-4-11-30-12-13-31-19(15-30)16-6-8-17(9-7-16)22(23,24)25/h3,5-10,19H,4,11-15H2,1-2H3

>  <InChI Key>
BLGOAHHKRXNKKY-UHFFFAOYSA-N

