
 CHEMBL388869

 84 89  0  0  0  0  0  0  0  0999 V2000
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    2.3621   -6.6317    2.1847 H   0  0  0  0  0
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    1.5921   -2.3925    2.0303 H   0  0  0  0  0
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    4.4162    3.1000    0.3262 H   0  0  0  0  0
    6.6457    2.1027   -0.2641 H   0  0  0  0  0
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    4.9332    9.5718    5.1642 H   0  0  0  0  0
    4.0949   11.7603    5.8627 H   0  0  0  0  0
    2.9795   13.2639    4.2397 H   0  0  0  0  0
    2.7080   12.5554    1.8763 H   0  0  0  0  0
    3.5708   10.3699    1.1312 H   0  0  0  0  0
    8.4319    6.1341    0.0017 H   0  0  0  0  0
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   11.0718    7.7066    0.7511 H   0  0  0  0  0
   13.6100    5.7083    3.6034 H   0  0  0  0  0
   11.6059    3.4395    0.5369 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL388869

>  <PubChem CID>
44425316

>  <Formula>
C37H34F6N4O2S

>  <Molecular Weight>
712.755000

>  <IUPAC Name>
N-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-oxobutan-2-yl]-1,3-thiazol-2-yl]benzamide

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)C5=CC=CC=C5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)C5=CC=CC=C5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C37H34F6N4O2S/c1-23-21-47(16-14-35(23)13-11-25-7-5-6-10-30(25)35)15-12-29(31-22-50-34(45-31)46-32(48)26-8-3-2-4-9-26)33(49)44-20-24-17-27(36(38,39)40)19-28(18-24)37(41,42)43/h2-11,13,17-19,22-23,29H,12,14-16,20-21H2,1H3,(H,44,49)(H,45,46,48)/t23-,29?,35+/m0/s1

>  <InChI Key>
DJZGCVPXKKXFCC-KEHMHDMQSA-N

