
 CHEMBL231247

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.0280   -0.1316   -3.1614 C   0  0  0  0  0
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    7.6881   11.4938    5.9418 F   0  0  0  0  0
    6.3217   11.2343    7.6137 F   0  0  0  0  0
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    6.3787    7.6057    0.6360 C   0  0  0  0  0
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    2.6307    2.2335   -2.0709 H   0  0  0  0  0
    4.1567    1.4887   -2.5358 H   0  0  0  0  0
    5.3286    1.0094    0.9266 H   0  0  0  0  0
    5.7476    0.7632   -0.7672 H   0  0  0  0  0
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    1.2892   -5.8677   -0.9604 H   0  0  0  0  0
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    1.2732   -1.7819    0.4068 H   0  0  0  0  0
    5.2335    3.2948   -1.1838 H   0  0  0  0  0
    2.5251    4.0548    0.0680 H   0  0  0  0  0
    3.0197    4.3197   -1.6163 H   0  0  0  0  0
    4.6213    5.9162   -1.0518 H   0  0  0  0  0
    3.3501    6.2999    0.1045 H   0  0  0  0  0
    6.0819    3.1834    1.0842 H   0  0  0  0  0
    4.4592    3.1877    1.7646 H   0  0  0  0  0
    6.4148    5.7708    3.0460 H   0  0  0  0  0
    5.8567    5.8155    5.3384 H   0  0  0  0  0
    4.1306    5.8492    4.9629 H   0  0  0  0  0
    6.7813    7.8596    6.1235 H   0  0  0  0  0
    4.9593   11.6387    5.0931 H   0  0  0  0  0
    3.3776    8.0262    3.4691 H   0  0  0  0  0
    7.3023    8.1424    0.4031 H   0  0  0  0  0
    6.0288    7.9469    1.6126 H   0  0  0  0  0
    5.6406    7.8542   -0.1289 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
  2  7  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
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  4 16  1  0  0  0
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 30 66  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
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 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231247

>  <PubChem CID>
44425654

>  <Formula>
C29H32F4N2OS

>  <Molecular Weight>
532.642000

>  <IUPAC Name>
(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-methylsulfanylcyclopentane-1-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)C4CCC(C4)(C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F)SC

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)[C@@H]4CC[C@@](C4)(C(=O)NCC5=CC(=CC(=C5)F)C(F)(F)F)SC

>  <InChI Std. ID>
InChI=1S/C29H32F4N2OS/c1-19-18-35(12-11-27(19)9-7-21-5-3-4-6-25(21)27)24-8-10-28(16-24,37-2)26(36)34-17-20-13-22(29(31,32)33)15-23(30)14-20/h3-7,9,13-15,19,24H,8,10-12,16-18H2,1-2H3,(H,34,36)/t19-,24+,27+,28+/m0/s1

>  <InChI Key>
MHJVDZLLZRONGX-YDWZHMMXSA-N

