
 CHEMBL3596475

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.1017   -4.1756   -5.8935 C   0  0  0  0  0
    4.4373   -3.8399   -5.5189 O   0  0  0  0  0
    5.1235   -3.1577   -6.4696 C   0  0  0  0  0
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   10.6730   -2.3414   -4.9349 C   0  0  0  0  0
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   14.0181   -2.1252   -7.6541 F   0  0  0  0  0
   15.4005   -2.6520   -6.0615 F   0  0  0  0  0
   12.7559   -1.1308   -1.9460 C   0  0  0  0  0
   13.9897   -1.6897   -1.4950 O   0  0  0  0  0
   14.4485   -1.0730   -0.2882 C   0  0  0  0  0
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   16.1841   -1.1247    1.5684 C   0  0  0  0  0
   15.3524   -1.7644    2.6811 C   0  0  0  0  0
   15.4133   -3.2202    2.6488 N   0  0  0  0  0
   14.9580   -3.7332    1.3594 C   0  0  0  0  0
   15.8046   -3.1957    0.2075 C   0  0  0  0  0
   16.8878   -1.1407   -0.8930 C   0  0  0  0  0
   17.2132   -1.8958   -2.0356 C   0  0  0  0  0
   18.1584   -1.4481   -2.9643 C   0  0  0  0  0
   18.7930   -0.2255   -2.7821 C   0  0  0  0  0
   18.4711    0.5555   -1.6785 C   0  0  0  0  0
   17.5253    0.1073   -0.7503 C   0  0  0  0  0
    3.0997   -4.8033   -6.7905 H   0  0  0  0  0
    2.5082   -3.2689   -6.0526 H   0  0  0  0  0
    2.6527   -4.7444   -5.0743 H   0  0  0  0  0
    7.1443   -2.2985   -8.0035 H   0  0  0  0  0
    9.4785   -1.9249   -7.3816 H   0  0  0  0  0
    8.5892   -3.1664   -3.3392 H   0  0  0  0  0
    6.2526   -3.4864   -3.9537 H   0  0  0  0  0
   10.2825   -1.5470   -2.9616 H   0  0  0  0  0
   14.4441   -1.8666   -3.9681 H   0  0  0  0  0
   11.4626   -3.0906   -6.8085 H   0  0  0  0  0
   11.9760   -1.3836   -1.2184 H   0  0  0  0  0
   12.8388   -0.0409   -2.0273 H   0  0  0  0  0
   13.6947   -1.2536    0.4848 H   0  0  0  0  0
   14.5141    0.0123   -0.4394 H   0  0  0  0  0
   16.0437   -0.0390    1.6367 H   0  0  0  0  0
   17.2457   -1.3184    1.7784 H   0  0  0  0  0
   15.7309   -1.4207    3.6508 H   0  0  0  0  0
   14.3095   -1.4321    2.6322 H   0  0  0  0  0
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   16.8294   -3.5771    0.3225 H   0  0  0  0  0
   15.4176   -3.6333   -0.7200 H   0  0  0  0  0
   16.7281   -2.8470   -2.2371 H   0  0  0  0  0
   18.3917   -2.0581   -3.8337 H   0  0  0  0  0
   19.5280    0.1214   -3.5031 H   0  0  0  0  0
   18.9538    1.5194   -1.5375 H   0  0  0  0  0
   17.3006    0.7647    0.0844 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  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
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 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
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 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596475

>  <PubChem CID>
58993503

>  <Formula>
C28H28F3NO3

>  <Molecular Weight>
483.531000

>  <IUPAC Name>
methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H28F3NO3/c1-34-26(33)22-9-7-21(8-10-22)23-15-20(16-25(17-23)28(29,30)31)18-35-19-27(11-13-32-14-12-27)24-5-3-2-4-6-24/h2-10,15-17,32H,11-14,18-19H2,1H3

>  <InChI Key>
GRUCCLVNQQRADI-UHFFFAOYSA-N

