
 CHEMBL3589841

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.1384   -1.1568    1.2620 C   0  0  0  0  0
    2.1278   -0.0642    0.3504 O   0  0  0  0  0
    2.8591    1.0297    0.7228 C   0  0  0  0  0
    2.4827    2.2283    0.1185 C   0  0  0  0  0
    3.1382    3.4293    0.4295 C   0  0  0  0  0
    4.2243    3.4348    1.3231 C   0  0  0  0  0
    4.6055    2.2127    1.9061 C   0  0  0  0  0
    3.9303    1.0228    1.6110 C   0  0  0  0  0
    4.9722    4.7389    1.6490 C   0  0  0  0  0
    4.8262    5.0900    3.1498 C   0  0  0  0  0
    5.8519    6.1516    3.5514 C   0  0  0  0  0
    7.2581    5.7413    3.3498 N   0  0  0  0  0
    7.3820    4.5699    2.4746 C   0  0  0  0  0
    6.4677    4.6244    1.2542 C   0  0  0  0  0
    8.0496    6.9072    2.9195 C   0  0  0  0  0
    9.5653    6.6795    2.8589 C   0  0  0  0  0
   10.2811    7.9708    2.4633 C   0  0  0  0  0
   11.7633    7.7498    2.2386 C   0  0  0  0  0
   12.4144    6.8768    2.8024 O   0  0  0  0  0
   12.3219    8.6621    1.3719 N   0  0  0  0  0
   13.7183    8.5771    1.0147 C   0  0  0  0  0
   14.0940    9.6425    0.0148 C   0  0  0  0  0
   13.9499   11.0023    0.3328 C   0  0  0  0  0
   14.2835   12.0031   -0.5929 C   0  0  0  0  0
   14.7857   11.6257   -1.8494 C   0  0  0  0  0
   14.9507   10.2730   -2.1864 C   0  0  0  0  0
   14.5973    9.2910   -1.2458 C   0  0  0  0  0
   15.5006    9.8613   -3.5329 C   0  0  0  0  0
   16.6546    9.1476   -3.4256 F   0  0  0  0  0
   14.6344    9.0735   -4.2273 F   0  0  0  0  0
   15.7851   10.9141   -4.3482 F   0  0  0  0  0
   14.1106   13.4667   -0.2582 C   0  0  0  0  0
   15.2880   14.1483   -0.2832 F   0  0  0  0  0
   13.2886   14.1029   -1.1379 F   0  0  0  0  0
   13.5755   13.6837    0.9751 F   0  0  0  0  0
    4.4918    5.8691    0.8736 O   0  0  0  0  0
    3.0860    5.8847    0.6488 C   0  0  0  0  0
    2.7041    4.7080   -0.2305 C   0  0  0  0  0
    1.3866   -1.8777    0.9267 H   0  0  0  0  0
    1.8638   -0.8340    2.2723 H   0  0  0  0  0
    3.1085   -1.6632    1.2598 H   0  0  0  0  0
    1.6579    2.2246   -0.5908 H   0  0  0  0  0
    5.4419    2.1672    2.5994 H   0  0  0  0  0
    4.2774    0.1070    2.0777 H   0  0  0  0  0
    4.9580    4.2101    3.7918 H   0  0  0  0  0
    3.8230    5.4745    3.3666 H   0  0  0  0  0
    5.7191    6.3951    4.6122 H   0  0  0  0  0
    5.6200    7.0691    2.9935 H   0  0  0  0  0
    7.1462    3.6788    3.0694 H   0  0  0  0  0
    8.4132    4.4008    2.1528 H   0  0  0  0  0
    6.7684    5.4747    0.6271 H   0  0  0  0  0
    6.6507    3.7367    0.6355 H   0  0  0  0  0
    7.8742    7.7220    3.6354 H   0  0  0  0  0
    7.6993    7.2647    1.9426 H   0  0  0  0  0
    9.8174    5.9124    2.1191 H   0  0  0  0  0
    9.9341    6.3248    3.8290 H   0  0  0  0  0
   10.1696    8.7250    3.2505 H   0  0  0  0  0
    9.8342    8.3712    1.5457 H   0  0  0  0  0
   11.7165    9.2597    0.8248 H   0  0  0  0  0
   13.9039    7.5744    0.6121 H   0  0  0  0  0
   14.3239    8.6822    1.9223 H   0  0  0  0  0
   13.5694   11.2826    1.3163 H   0  0  0  0  0
   15.0526   12.3994   -2.5719 H   0  0  0  0  0
   14.7212    8.2385   -1.5052 H   0  0  0  0  0
    2.8427    6.8214    0.1368 H   0  0  0  0  0
    2.5429    5.8827    1.6003 H   0  0  0  0  0
    3.2093    4.7794   -1.2010 H   0  0  0  0  0
    1.6213    4.7122   -0.3970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 42  1  0  0  0
  5 38  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 43  1  0  0  0
  8 44  1  0  0  0
  9 36  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
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 18 19  2  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
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 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 64  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589841

>  <PubChem CID>
122181146

>  <Formula>
C27H30F6N2O3

>  <Molecular Weight>
544.538000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C27H30F6N2O3/c1-37-22-4-5-23-19(15-22)6-12-38-25(23)7-10-35(11-8-25)9-2-3-24(36)34-17-18-13-20(26(28,29)30)16-21(14-18)27(31,32)33/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,34,36)

>  <InChI Key>
WZOIMSRGGIDWKR-UHFFFAOYSA-N

