
 CHEMBL3589952

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.7439    1.1253    3.7179 C   0  0  0  0  0
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    0.1433   -2.2474    4.5913 H   0  0  0  0  0
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    3.1339   -5.6192    4.1106 H   0  0  0  0  0
    2.6432   -3.2799    3.6541 H   0  0  0  0  0
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    2.1466   -7.6023    4.3411 H   0  0  0  0  0
    2.6929   -9.8547    5.1127 H   0  0  0  0  0
    4.1831  -11.3157    3.7748 H   0  0  0  0  0
    5.1230  -10.4994    1.6434 H   0  0  0  0  0
    5.7878   -7.7455    0.6922 H   0  0  0  0  0
    4.8176   -8.8869   -0.2668 H   0  0  0  0  0
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    2.9811   -7.2486   -0.4665 H   0  0  0  0  0
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   -3.7496   -5.1594    9.4952 H   0  0  0  0  0
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  1  3  1  0  0  0
  1  2  1  0  0  0
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  1 41  1  0  0  0
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 36 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3589952

>  <PubChem CID>
122181238

>  <Formula>
C29H32F6N2O2

>  <Molecular Weight>
554.577000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylbutanamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1C(CCN2CCC3(CC2)C4=CC=CC=C4CCO3)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C1CC1C(CCN2CCC3(CC2)C4=CC=CC=C4CCO3)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H32F6N2O2/c30-28(31,32)22-15-19(16-23(17-22)29(33,34)35)18-36-26(38)24(20-5-6-20)7-11-37-12-9-27(10-13-37)25-4-2-1-3-21(25)8-14-39-27/h1-4,15-17,20,24H,5-14,18H2,(H,36,38)

>  <InChI Key>
YKBMRTZYUFOORD-UHFFFAOYSA-N

