
 CHEMBL395289

 84 89  0  0  0  0  0  0  0  0999 V2000
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    1.0651    0.6148    3.2779 H   0  0  0  0  0
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    3.0518    1.7807    2.3867 H   0  0  0  0  0
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   -0.1937   -1.6223   -1.6353 H   0  0  0  0  0
   -0.5415   -4.2806   -0.6987 H   0  0  0  0  0
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    3.2865   -3.2156    2.3376 H   0  0  0  0  0
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    6.5237    2.0032   -0.6953 H   0  0  0  0  0
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    7.5022    3.1503    3.0596 H   0  0  0  0  0
    6.5929    7.9483    4.0894 H   0  0  0  0  0
    6.3720   10.9195    2.1292 H   0  0  0  0  0
    7.1203   10.2136    3.5485 H   0  0  0  0  0
    4.0744   12.1081    2.5747 H   0  0  0  0  0
    2.2527   12.2868    4.4867 H   0  0  0  0  0
    2.7122   10.5355    6.3995 H   0  0  0  0  0
    8.5585    5.8876   -0.2055 H   0  0  0  0  0
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   11.4490    7.2805    0.1884 H   0  0  0  0  0
   14.2617    5.0158    2.5408 H   0  0  0  0  0
   11.6099    2.9945   -0.1897 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL395289

>  <PubChem CID>
44425318

>  <Formula>
C36H34F6N4O2S2

>  <Molecular Weight>
732.804000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]butanamide

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)CCC(C4=CSC(=N4)NC(=O)CC5=CC=CS5)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)CC5=CC=CS5)C(=O)NCC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C36H34F6N4O2S2/c1-22-20-46(13-11-34(22)10-8-24-5-2-3-7-29(24)34)12-9-28(30-21-50-33(44-30)45-31(47)18-27-6-4-14-49-27)32(48)43-19-23-15-25(35(37,38)39)17-26(16-23)36(40,41)42/h2-8,10,14-17,21-22,28H,9,11-13,18-20H2,1H3,(H,43,48)(H,44,45,47)/t22-,28?,34+/m0/s1

>  <InChI Key>
SSLRKYCBEPQPOB-DHYFXEGDSA-N

