
 CHEMBL231142

 78 83  0  0  0  0  0  0  0  0999 V2000
    2.3379   -0.6125   -2.6539 C   0  0  0  0  0
    2.6764   -0.3741   -1.1740 C   0  0  0  0  0
    3.4981    0.9231   -1.0404 C   0  0  0  0  0
    3.7941    1.2411    0.3693 N   0  0  0  0  0
    4.5866    0.1550    0.9688 C   0  0  0  0  0
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   11.8511    1.3974    4.9336 F   0  0  0  0  0
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    3.2393   -0.7218   -3.2658 H   0  0  0  0  0
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    2.9000    1.7258   -1.4866 H   0  0  0  0  0
    4.4259    0.8563   -1.6245 H   0  0  0  0  0
    4.7969    0.3671    2.0224 H   0  0  0  0  0
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    3.0664   -5.9275   -1.7035 H   0  0  0  0  0
    0.8322   -6.2706   -0.6622 H   0  0  0  0  0
   -0.3024   -4.4095    0.5175 H   0  0  0  0  0
    0.7748   -2.1746    0.6740 H   0  0  0  0  0
    5.4405    2.5160    0.0025 H   0  0  0  0  0
    2.5819    3.5844    0.1312 H   0  0  0  0  0
    3.7851    3.8381   -1.1375 H   0  0  0  0  0
    4.6297    5.6620    0.0095 H   0  0  0  0  0
    3.2392    5.4949    1.0662 H   0  0  0  0  0
    5.4078    2.3978    2.4807 H   0  0  0  0  0
    3.7093    2.8803    2.5181 H   0  0  0  0  0
    5.3341    4.7673    3.9838 H   0  0  0  0  0
    3.6945    5.0873    3.4557 H   0  0  0  0  0
    6.1009    6.9029    2.7812 H   0  0  0  0  0
    3.0076    7.3598    2.5182 H   0  0  0  0  0
    4.2814    8.0144    1.4551 H   0  0  0  0  0
    5.2551    9.3518    3.3331 H   0  0  0  0  0
    3.5857    9.3106    3.9590 H   0  0  0  0  0
    5.6603    7.6283    5.1073 H   0  0  0  0  0
    3.9639    7.0890    5.0441 H   0  0  0  0  0
    7.0714    3.6071    3.2122 H   0  0  0  0  0
    9.2094    4.8636    2.7745 H   0  0  0  0  0
    9.0878    4.2991    1.1059 H   0  0  0  0  0
    8.5572    1.6361    0.9116 H   0  0  0  0  0
   11.2561   -0.6161    3.4255 H   0  0  0  0  0
   10.6121    3.5367    4.1983 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL231142

>  <PubChem CID>
44425649

>  <Formula>
C33H38F4N2O

>  <Molecular Weight>
554.674000

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

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)C4CCC(C4)(CC5CCC5)C(=O)NCC6=CC(=CC(=C6)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)C4CCC(C4)(CC5CCC5)C(=O)NCC6=CC(=CC(=C6)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H38F4N2O/c1-22-21-39(14-13-32(22)12-9-25-7-2-3-8-29(25)32)28-10-11-31(19-28,18-23-5-4-6-23)30(40)38-20-24-15-26(33(35,36)37)17-27(34)16-24/h2-3,7-9,12,15-17,22-23,28H,4-6,10-11,13-14,18-21H2,1H3,(H,38,40)/t22-,28?,31?,32+/m0/s1

>  <InChI Key>
CDCVHCPYWPPPPI-CXHPBZKSSA-N

