
 CHEMBL201461

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL201461

>  <PubChem CID>
10168223

>  <Formula>
C30H34F3N5O5S

>  <Molecular Weight>
633.687000

>  <IUPAC Name>
4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CS(=O)(=O)N1CCC2=C(C1)C(=NN2CC(CN3CCC(CC3)N4C(=O)COC5=CC=CC=C54)O)C6=CC=C(C=C6)C(F)(F)F

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC2=C(C1)C(=NN2CC(CN3CCC(CC3)N4C(=O)COC5=CC=CC=C54)O)C6=CC=C(C=C6)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3

>  <InChI Key>
AMSFCNUCSFWCJW-UHFFFAOYSA-N

