
 CHEMBL3589840

 67 70  0  0  0  0  0  0  0  0999 V2000
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    2.7567    0.4722   -0.3911 C   0  0  0  0  0
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    9.5680   -1.8003   -3.7845 F   0  0  0  0  0
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   11.7460   -6.5560   -1.0355 C   0  0  0  0  0
   12.9902   -6.7253   -1.5618 F   0  0  0  0  0
   11.9122   -5.7958    0.0817 F   0  0  0  0  0
   11.3536   -7.7842   -0.5984 F   0  0  0  0  0
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    0.7249    1.0322    0.1442 H   0  0  0  0  0
    1.3125   -0.4410    0.9511 H   0  0  0  0  0
    2.7277    1.0177   -1.3420 H   0  0  0  0  0
    3.4569    0.7430    1.6466 H   0  0  0  0  0
    2.9197    2.2375    0.8416 H   0  0  0  0  0
    5.0543    3.3443    1.4762 H   0  0  0  0  0
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    8.5630    2.2138   -0.7094 H   0  0  0  0  0
    7.4131    0.2222   -1.5709 H   0  0  0  0  0
    5.7018   -0.3959   -3.0780 H   0  0  0  0  0
    4.0459    0.1655   -2.9634 H   0  0  0  0  0
    4.1929   -1.9328   -4.2310 H   0  0  0  0  0
    3.1896   -2.0837   -2.8006 H   0  0  0  0  0
    6.8809   -2.2480   -2.2138 H   0  0  0  0  0
    6.5202   -3.6850   -1.3114 H   0  0  0  0  0
    4.8351   -2.5242    0.0300 H   0  0  0  0  0
    6.3598   -1.6812    0.0921 H   0  0  0  0  0
    3.5456   -3.9575   -1.4952 H   0  0  0  0  0
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   12.0022   -4.1615   -2.2893 H   0  0  0  0  0
    8.3922   -4.3028   -4.6250 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
  1 40  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
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 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589840

>  <PubChem CID>
122181145

>  <Formula>
C27H30F6N2O2

>  <Molecular Weight>
528.539000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CC2=CC=CC=C2C3(O1)CCN(CC3)CCCC(=O)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1CC2=CC=CC=C2C3(O1)CCN(CC3)CCCC(=O)NCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H30F6N2O2/c1-18-13-20-5-2-3-6-23(20)25(37-18)8-11-35(12-9-25)10-4-7-24(36)34-17-19-14-21(26(28,29)30)16-22(15-19)27(31,32)33/h2-3,5-6,14-16,18H,4,7-13,17H2,1H3,(H,34,36)

>  <InChI Key>
NARPDGATCGVANV-UHFFFAOYSA-N

