
 CHEMBL231149

 83 88  0  0  0  0  0  0  0  0999 V2000
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    5.3637   -6.0445    4.3586 H   0  0  0  0  0
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   10.3848    3.6457    2.2383 H   0  0  0  0  0
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    7.6910    9.7798   10.6171 H   0  0  0  0  0
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    5.7548    6.9025   -3.3040 H   0  0  0  0  0
    5.9732    3.7911   -6.2743 H   0  0  0  0  0
    9.0649    4.1485   -3.2896 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL231149

>  <PubChem CID>
44425320

>  <Formula>
C36H33F6N5O2S

>  <Molecular Weight>
713.743000

>  <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]pyridine-3-carboxamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

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

>  <InChI Std. ID>
InChI=1S/C36H33F6N5O2S/c1-22-20-47(14-11-34(22)10-8-24-5-2-3-7-29(24)34)13-9-28(30-21-50-33(45-30)46-31(48)25-6-4-12-43-19-25)32(49)44-18-23-15-26(35(37,38)39)17-27(16-23)36(40,41)42/h2-8,10,12,15-17,19,21-22,28H,9,11,13-14,18,20H2,1H3,(H,44,49)(H,45,46,48)/t22-,28?,34+/m0/s1

>  <InChI Key>
QWNVTHCYECOXOH-DHYFXEGDSA-N

