
 CHEMBL3596493

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.0603   -1.3996    0.1473 C   0  0  0  0  0
    3.6513   -0.7301   -1.0878 C   0  0  0  0  0
    3.6687    0.7427   -1.0209 N   0  0  0  0  0
    4.0796    1.2757   -2.3295 C   0  0  0  0  0
    4.0858    2.8026   -2.3302 C   0  0  0  0  0
    5.0482    3.3963   -1.2608 C   0  0  0  0  0
    4.5860    2.7770    0.0862 C   0  0  0  0  0
    4.5524    1.2416    0.0456 C   0  0  0  0  0
    4.8024    4.9307   -1.2463 C   0  0  0  0  0
    5.5513    5.5923   -0.2202 O   0  0  0  0  0
    5.3359    7.0080   -0.2109 C   0  0  0  0  0
    5.9030    7.6711   -1.4449 C   0  0  0  0  0
    5.0727    8.3615   -2.3345 C   0  0  0  0  0
    5.5894    8.8905   -3.5239 C   0  0  0  0  0
    6.9592    8.7295   -3.8053 C   0  0  0  0  0
    7.8301    8.0642   -2.9228 C   0  0  0  0  0
    7.2705    7.5457   -1.7413 C   0  0  0  0  0
    9.2733    7.9091   -3.2254 C   0  0  0  0  0
    9.9870    6.7609   -2.8321 C   0  0  0  0  0
   11.3565    6.6237   -3.0912 C   0  0  0  0  0
   12.0454    7.6300   -3.7684 C   0  0  0  0  0
   11.3584    8.7707   -4.1839 C   0  0  0  0  0
    9.9921    8.9083   -3.9087 C   0  0  0  0  0
   13.4490    7.4962   -4.0316 C   0  0  0  0  0
   14.5834    7.3907   -4.2435 N   0  0  0  0  0
    4.7056    9.6283   -4.4994 C   0  0  0  0  0
    4.9840   10.9602   -4.5454 F   0  0  0  0  0
    4.8405    9.1736   -5.7763 F   0  0  0  0  0
    3.3777    9.5333   -4.2098 F   0  0  0  0  0
    6.5452    3.1470   -1.5839 C   0  0  0  0  0
    7.0192    3.1129   -2.9091 C   0  0  0  0  0
    8.3678    2.8762   -3.2005 C   0  0  0  0  0
    9.2839    2.6873   -2.1730 C   0  0  0  0  0
    8.8537    2.7571   -0.8541 C   0  0  0  0  0
    7.5052    2.9945   -0.5651 C   0  0  0  0  0
    2.9718   -2.4778   -0.0245 H   0  0  0  0  0
    2.0604   -1.0124    0.3677 H   0  0  0  0  0
    3.6924   -1.2624    1.0293 H   0  0  0  0  0
    3.0298   -1.0366   -1.9395 H   0  0  0  0  0
    4.6584   -1.1259   -1.2705 H   0  0  0  0  0
    3.3641    0.9488   -3.0947 H   0  0  0  0  0
    5.0624    0.8874   -2.6237 H   0  0  0  0  0
    4.3074    3.1713   -3.3373 H   0  0  0  0  0
    3.0608    3.1459   -2.1250 H   0  0  0  0  0
    5.1969    3.1100    0.9315 H   0  0  0  0  0
    3.5706    3.1322    0.3158 H   0  0  0  0  0
    5.5661    0.8390   -0.0671 H   0  0  0  0  0
    4.1805    0.9085    1.0208 H   0  0  0  0  0
    3.7379    5.1378   -1.0775 H   0  0  0  0  0
    5.0707    5.3415   -2.2269 H   0  0  0  0  0
    5.8403    7.4162    0.6721 H   0  0  0  0  0
    4.2658    7.2151   -0.0914 H   0  0  0  0  0
    4.0108    8.4669   -2.1138 H   0  0  0  0  0
    7.3389    9.1229   -4.7484 H   0  0  0  0  0
    7.8971    7.0116   -1.0271 H   0  0  0  0  0
    9.4799    5.9450   -2.3176 H   0  0  0  0  0
   11.8726    5.7255   -2.7575 H   0  0  0  0  0
   11.8771    9.5663   -4.7158 H   0  0  0  0  0
    9.4991    9.8257   -4.2249 H   0  0  0  0  0
    6.3532    3.2733   -3.7515 H   0  0  0  0  0
    8.6988    2.8413   -4.2353 H   0  0  0  0  0
   10.3292    2.4966   -2.3987 H   0  0  0  0  0
    9.5651    2.6291   -0.0420 H   0  0  0  0  0
    7.2293    3.0677    0.4829 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
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 24 25  3  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596493

>  <PubChem CID>
58993578

>  <Formula>
C29H29F3N2O

>  <Molecular Weight>
478.559000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCC(CC1)(COCC2=CC(=CC(=C2)C3=CC=C(C=C3)C#N)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CCN1CCC(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/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3

>  <InChI Key>
HNLCQMZJSHLFJU-UHFFFAOYSA-N

