
 CHEMBL3596492

 61 64  0  0  0  0  0  0  0  0999 V2000
    6.1384    2.3478   -0.5501 C   0  0  0  0  0
    5.2236    1.5016    0.2105 N   0  0  0  0  0
    3.8174    1.8788    0.0235 C   0  0  0  0  0
    3.2275    1.4444   -1.3244 C   0  0  0  0  0
    3.3662   -0.0875   -1.5655 C   0  0  0  0  0
    4.8843   -0.3982   -1.3964 C   0  0  0  0  0
    5.4311    0.0728   -0.0443 C   0  0  0  0  0
    2.9845   -0.4083   -3.0398 C   0  0  0  0  0
    1.6321   -0.0283   -3.3216 O   0  0  0  0  0
    1.2681   -0.2046   -4.6912 C   0  0  0  0  0
    1.2443   -1.6566   -5.1074 C   0  0  0  0  0
    0.4829   -2.5895   -4.3940 C   0  0  0  0  0
    0.4841   -3.9402   -4.7626 C   0  0  0  0  0
    1.2738   -4.3503   -5.8545 C   0  0  0  0  0
    2.0437   -3.4401   -6.6006 C   0  0  0  0  0
    1.9993   -2.0892   -6.2105 C   0  0  0  0  0
    2.8740   -3.8814   -7.7459 C   0  0  0  0  0
    4.1429   -3.3213   -7.9878 C   0  0  0  0  0
    4.9273   -3.7238   -9.0765 C   0  0  0  0  0
    4.4643   -4.7103   -9.9481 C   0  0  0  0  0
    3.2138   -5.2882   -9.7233 C   0  0  0  0  0
    2.4291   -4.8740   -8.6382 C   0  0  0  0  0
    5.2645   -5.1231  -11.0629 C   0  0  0  0  0
    5.9151   -5.4547  -11.9675 N   0  0  0  0  0
   -0.3372   -4.9585   -4.0103 C   0  0  0  0  0
   -1.2197   -5.6075   -4.8220 F   0  0  0  0  0
    0.4300   -5.9321   -3.4456 F   0  0  0  0  0
   -1.0820   -4.4327   -2.9995 F   0  0  0  0  0
    2.4625   -0.9503   -0.6464 C   0  0  0  0  0
    2.8118   -2.2653   -0.2847 C   0  0  0  0  0
    1.9844   -3.0456    0.5310 C   0  0  0  0  0
    0.7758   -2.5387    0.9921 C   0  0  0  0  0
    0.3885   -1.2565    0.6252 C   0  0  0  0  0
    1.2167   -0.4783   -0.1901 C   0  0  0  0  0
    7.1782    2.0870   -0.3227 H   0  0  0  0  0
    6.0146    3.3981   -0.2632 H   0  0  0  0  0
    6.0000    2.2738   -1.6331 H   0  0  0  0  0
    3.7030    2.9640    0.1385 H   0  0  0  0  0
    3.2316    1.4416    0.8411 H   0  0  0  0  0
    2.1903    1.7870   -1.3944 H   0  0  0  0  0
    3.7511    1.9837   -2.1259 H   0  0  0  0  0
    5.1067   -1.4615   -1.5326 H   0  0  0  0  0
    5.4482    0.1036   -2.1950 H   0  0  0  0  0
    4.9595   -0.4968    0.7656 H   0  0  0  0  0
    6.4994   -0.1690    0.0209 H   0  0  0  0  0
    3.1142   -1.4810   -3.2275 H   0  0  0  0  0
    3.6477    0.1362   -3.7241 H   0  0  0  0  0
    1.9408    0.3886   -5.3217 H   0  0  0  0  0
    0.2623    0.2105   -4.8218 H   0  0  0  0  0
   -0.1003   -2.2572   -3.5337 H   0  0  0  0  0
    1.2895   -5.4103   -6.1097 H   0  0  0  0  0
    2.5655   -1.3498   -6.7752 H   0  0  0  0  0
    4.5464   -2.5633   -7.3185 H   0  0  0  0  0
    5.9002   -3.2608   -9.2322 H   0  0  0  0  0
    2.8343   -6.0605  -10.3901 H   0  0  0  0  0
    1.4503   -5.3330   -8.5081 H   0  0  0  0  0
    3.7317   -2.7246   -0.6322 H   0  0  0  0  0
    2.2859   -4.0546    0.8003 H   0  0  0  0  0
    0.1325   -3.1445    1.6238 H   0  0  0  0  0
   -0.5643   -0.8581    0.9639 H   0  0  0  0  0
    0.8480    0.5026   -0.4752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  3  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596492

>  <PubChem CID>
24785717

>  <Formula>
C28H27F3N2O

>  <Molecular Weight>
464.532000

>  <IUPAC Name>
4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC(CC1)(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1CCC(CC1)(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3

>  <InChI Key>
AGAVJQRYUXAJGE-UHFFFAOYSA-N

