
 CHEMBL3589844

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.2910   -0.0666   -0.7606 C   0  0  0  0  0
    2.4677    0.0176    0.0332 O   0  0  0  0  0
    2.9661    1.2684    0.2701 C   0  0  0  0  0
    2.4445    2.4673   -0.2109 C   0  0  0  0  0
    3.0510    3.6941    0.1171 C   0  0  0  0  0
    4.2141    3.7327    0.9099 C   0  0  0  0  0
    4.7223    2.5134    1.3885 C   0  0  0  0  0
    4.1045    1.3004    1.0723 C   0  0  0  0  0
    4.9019    5.0689    1.2414 C   0  0  0  0  0
    4.8768    5.3379    2.7654 C   0  0  0  0  0
    5.9154    6.3983    3.1308 C   0  0  0  0  0
    7.3042    5.9781    2.8550 N   0  0  0  0  0
    7.3918    4.9449    1.8174 C   0  0  0  0  0
    6.3572    5.0915    0.7059 C   0  0  0  0  0
    8.1334    7.1689    2.6035 C   0  0  0  0  0
    9.6438    6.9191    2.5298 C   0  0  0  0  0
   10.2000    6.2064    3.7598 C   0  0  0  0  0
   11.6962    6.0179    3.6297 C   0  0  0  0  0
   12.5004    6.6459    4.3096 O   0  0  0  0  0
   12.0588    5.1016    2.6688 N   0  0  0  0  0
   13.4389    4.7615    2.4207 C   0  0  0  0  0
   13.8361    3.5313    3.1936 C   0  0  0  0  0
   14.3178    3.6460    4.5093 C   0  0  0  0  0
   14.6744    2.5090    5.2540 C   0  0  0  0  0
   14.5315    1.2438    4.6664 C   0  0  0  0  0
   14.0419    1.1313    3.3702 C   0  0  0  0  0
   13.6925    2.2567    2.6326 C   0  0  0  0  0
   13.9024   -0.0825    2.8228 F   0  0  0  0  0
   15.2031    2.6264    6.6618 C   0  0  0  0  0
   14.4261    1.9653    7.5641 F   0  0  0  0  0
   16.4525    2.0983    6.7889 F   0  0  0  0  0
   15.2929    3.9077    7.1120 F   0  0  0  0  0
    4.2781    6.1980    0.5752 O   0  0  0  0  0
    2.8603    6.1283    0.4793 C   0  0  0  0  0
    2.4761    4.9734   -0.4273 C   0  0  0  0  0
    1.0181   -1.1231   -0.8426 H   0  0  0  0  0
    1.4704    0.3105   -1.7728 H   0  0  0  0  0
    0.4552    0.4570   -0.2850 H   0  0  0  0  0
    1.5627    2.4808   -0.8436 H   0  0  0  0  0
    5.6074    2.4842    2.0175 H   0  0  0  0  0
    4.5181    0.3705    1.4551 H   0  0  0  0  0
    5.0798    4.4301    3.3477 H   0  0  0  0  0
    3.8892    5.6902    3.0852 H   0  0  0  0  0
    5.8327    6.6290    4.1992 H   0  0  0  0  0
    5.6655    7.3208    2.5897 H   0  0  0  0  0
    7.2627    3.9738    2.3100 H   0  0  0  0  0
    8.3913    4.8862    1.3751 H   0  0  0  0  0
    6.5572    6.0312    0.1725 H   0  0  0  0  0
    6.5168    4.3006   -0.0386 H   0  0  0  0  0
    7.9675    7.8884    3.4172 H   0  0  0  0  0
    7.8165    7.6655    1.6768 H   0  0  0  0  0
   10.1472    7.8890    2.4243 H   0  0  0  0  0
    9.8933    6.3672    1.6170 H   0  0  0  0  0
    9.7409    5.2214    3.8994 H   0  0  0  0  0
   10.0020    6.7900    4.6660 H   0  0  0  0  0
   11.3423    4.5161    2.2610 H   0  0  0  0  0
   14.0940    5.6025    2.6750 H   0  0  0  0  0
   13.5448    4.5844    1.3445 H   0  0  0  0  0
   14.4084    4.6378    4.9580 H   0  0  0  0  0
   14.7953    0.3420    5.2123 H   0  0  0  0  0
   13.3113    2.1252    1.6241 H   0  0  0  0  0
    2.5107    7.0702    0.0435 H   0  0  0  0  0
    2.4088    6.0409    1.4732 H   0  0  0  0  0
    2.8846    5.1284   -1.4331 H   0  0  0  0  0
    1.3845    4.9115   -0.4974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5 35  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 15  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 22 23  2  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 28  1  0  0  0
 27 61  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589844

>  <PubChem CID>
122181149

>  <Formula>
C26H30F4N2O3

>  <Molecular Weight>
494.531000

>  <IUPAC Name>
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C3(CCN(CC3)CCCC(=O)NCC4=CC(=CC(=C4)F)C(F)(F)F)OCC2

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C3(CCN(CC3)CCCC(=O)NCC4=CC(=CC(=C4)F)C(F)(F)F)OCC2

>  <InChI Std. ID>
InChI=1S/C26H30F4N2O3/c1-34-22-4-5-23-19(15-22)6-12-35-25(23)7-10-32(11-8-25)9-2-3-24(33)31-17-18-13-20(26(28,29)30)16-21(27)14-18/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,31,33)

>  <InChI Key>
XMQLWLWSABJNMF-UHFFFAOYSA-N

