
 CHEMBL364625

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.0467    5.4494    6.6713 C   0  0  0  0  0
    2.4177    4.7380    5.6067 O   0  0  0  0  0
    3.0030    3.5423    5.2885 C   0  0  0  0  0
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    4.5937    4.1493    1.2864 N   0  0  0  0  0
    6.0511    4.2689    1.1291 C   0  0  0  0  0
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    4.5600    2.2440   -0.3506 C   0  0  0  0  0
    3.9948    3.6033    0.0599 C   0  0  0  0  0
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    6.4448   -0.1381    0.3283 C   0  0  0  0  0
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    7.3839    0.4999   -1.7957 C   0  0  0  0  0
    6.7181   -2.5033    1.2203 C   0  0  0  0  0
    6.0089   -3.5633    0.7397 F   0  0  0  0  0
    7.8812   -3.0224    1.7034 F   0  0  0  0  0
    6.0286   -2.0613    2.3081 F   0  0  0  0  0
    6.4290    3.0428   -1.6370 O   0  0  0  0  0
    2.5148    1.2908    4.0535 C   0  0  0  0  0
    2.3934    0.5878    2.8368 C   0  0  0  0  0
    2.7034   -0.7733    2.7425 C   0  0  0  0  0
    3.1004   -1.4790    3.8716 C   0  0  0  0  0
    3.1673   -0.8284    5.0976 C   0  0  0  0  0
    2.8709    0.5362    5.1885 C   0  0  0  0  0
    0.6867    3.0411    4.3331 C   0  0  0  0  0
   -0.1131    3.7270    3.3967 C   0  0  0  0  0
   -1.4668    3.9834    3.6445 C   0  0  0  0  0
   -2.0530    3.5562    4.8284 C   0  0  0  0  0
   -1.2916    2.8593    5.7611 C   0  0  0  0  0
    0.0611    2.6007    5.5153 C   0  0  0  0  0
    3.0769    4.8374    7.5780 H   0  0  0  0  0
    2.4483    6.3418    6.8786 H   0  0  0  0  0
    4.0531    5.7645    6.3793 H   0  0  0  0  0
    2.5188    4.6338    2.9278 H   0  0  0  0  0
    2.1598    3.2013    1.9890 H   0  0  0  0  0
    4.5385    2.3730    2.4697 H   0  0  0  0  0
    4.8016    3.8683    3.3533 H   0  0  0  0  0
    6.4998    4.6743    2.0444 H   0  0  0  0  0
    6.2555    5.0244    0.3596 H   0  0  0  0  0
    7.7992    3.1729    0.5405 H   0  0  0  0  0
    6.7335    2.2954    1.6291 H   0  0  0  0  0
    4.1181    1.9623   -1.3156 H   0  0  0  0  0
    4.2263    1.4911    0.3720 H   0  0  0  0  0
    4.1532    4.3260   -0.7508 H   0  0  0  0  0
    2.9054    3.5371    0.1353 H   0  0  0  0  0
    5.8848    0.1006    1.2333 H   0  0  0  0  0
    8.0713   -2.7600   -1.1266 H   0  0  0  0  0
    8.4531   -1.0367   -2.8587 H   0  0  0  0  0
    7.5713    1.2323   -2.5793 H   0  0  0  0  0
    6.1051    3.9497   -1.5212 H   0  0  0  0  0
    2.0633    1.0852    1.9291 H   0  0  0  0  0
    2.6331   -1.2827    1.7845 H   0  0  0  0  0
    3.3509   -2.5341    3.7982 H   0  0  0  0  0
    3.4595   -1.3793    5.9884 H   0  0  0  0  0
    2.9402    0.9946    6.1726 H   0  0  0  0  0
    0.2873    4.1052    2.4624 H   0  0  0  0  0
   -2.0536    4.5316    2.9119 H   0  0  0  0  0
   -3.0997    3.7697    5.0245 H   0  0  0  0  0
   -1.7478    2.5248    6.6894 H   0  0  0  0  0
    0.6241    2.0677    6.2788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 31  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
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 20 21  1  0  0  0
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 25 30  1  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL364625

>  <PubChem CID>
10413540

>  <Formula>
C29H30F3NO3

>  <Molecular Weight>
497.558000

>  <IUPAC Name>
methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)C(CCN1CCC(CC1)(C2=CC(=CC=C2)C(F)(F)F)O)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC(=O)C(CCN1CCC(CC1)(C2=CC(=CC=C2)C(F)(F)F)O)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H30F3NO3/c1-36-26(34)28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)17-20-33-18-15-27(35,16-19-33)24-13-8-14-25(21-24)29(30,31)32/h2-14,21,35H,15-20H2,1H3

>  <InChI Key>
KQVIWUMYUUQBQN-UHFFFAOYSA-N

