
 CHEMBL3596477

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.6254   -1.0857   -0.4068 C   0  0  0  0  0
    3.0338   -1.1409   -0.9189 C   0  0  0  0  0
    3.3721   -1.9438   -2.0094 C   0  0  0  0  0
    4.6880   -1.9747   -2.4884 C   0  0  0  0  0
    5.7100   -1.2137   -1.8925 C   0  0  0  0  0
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    4.0301   -0.3638   -0.3241 C   0  0  0  0  0
    7.1071   -1.2702   -2.3896 C   0  0  0  0  0
    7.9414   -0.1350   -2.3893 C   0  0  0  0  0
    9.2755   -0.1821   -2.8393 C   0  0  0  0  0
    9.7793   -1.3969   -3.3182 C   0  0  0  0  0
    8.9795   -2.5450   -3.3512 C   0  0  0  0  0
    7.6584   -2.4699   -2.8749 C   0  0  0  0  0
    9.5114   -3.8514   -3.8836 C   0  0  0  0  0
    9.4891   -4.8438   -2.9507 F   0  0  0  0  0
    8.7816   -4.3169   -4.9366 F   0  0  0  0  0
   10.7986   -3.7859   -4.3261 F   0  0  0  0  0
   10.1324    1.0622   -2.7472 C   0  0  0  0  0
   11.3979    0.8693   -3.3793 O   0  0  0  0  0
   12.3373    1.8922   -3.0341 C   0  0  0  0  0
   13.7328    1.6111   -3.6713 C   0  0  0  0  0
   13.6104    1.4085   -5.2111 C   0  0  0  0  0
   13.2643    2.6890   -5.9680 C   0  0  0  0  0
   14.2368    3.7476   -5.7116 N   0  0  0  0  0
   14.2950    4.0658   -4.2907 C   0  0  0  0  0
   14.6572    2.8470   -3.4418 C   0  0  0  0  0
   14.3243    0.3478   -2.9856 C   0  0  0  0  0
   15.1124    0.4355   -1.8219 C   0  0  0  0  0
   15.6435   -0.7060   -1.2113 C   0  0  0  0  0
   15.3869   -1.9660   -1.7390 C   0  0  0  0  0
   14.5885   -2.0852   -2.8700 C   0  0  0  0  0
   14.0596   -0.9436   -3.4802 C   0  0  0  0  0
    1.0019   -1.8608   -0.8645 H   0  0  0  0  0
    1.1807   -0.1118   -0.6334 H   0  0  0  0  0
    1.6081   -1.2462    0.6760 H   0  0  0  0  0
    2.6168   -2.5548   -2.4996 H   0  0  0  0  0
    4.8989   -2.6039   -3.3504 H   0  0  0  0  0
    6.0944    0.1929   -0.2844 H   0  0  0  0  0
    3.7912    0.2777    0.5211 H   0  0  0  0  0
    7.5493    0.8171   -2.0341 H   0  0  0  0  0
   10.8104   -1.4528   -3.6669 H   0  0  0  0  0
    7.0599   -3.3812   -2.8752 H   0  0  0  0  0
   10.2775    1.2961   -1.6857 H   0  0  0  0  0
    9.6227    1.8976   -3.2402 H   0  0  0  0  0
   12.4301    1.9436   -1.9414 H   0  0  0  0  0
   11.9302    2.8486   -3.3779 H   0  0  0  0  0
   12.8477    0.6613   -5.4595 H   0  0  0  0  0
   14.5607    1.0192   -5.6040 H   0  0  0  0  0
   13.2567    2.4780   -7.0434 H   0  0  0  0  0
   12.2547    3.0335   -5.7174 H   0  0  0  0  0
   15.1574    3.4338   -6.0231 H   0  0  0  0  0
   15.0519    4.8438   -4.1377 H   0  0  0  0  0
   13.3449    4.5034   -3.9647 H   0  0  0  0  0
   15.6976    2.5715   -3.6660 H   0  0  0  0  0
   14.6344    3.1590   -2.3903 H   0  0  0  0  0
   15.3333    1.3923   -1.3582 H   0  0  0  0  0
   16.2568   -0.6072   -0.3193 H   0  0  0  0  0
   15.7994   -2.8526   -1.2657 H   0  0  0  0  0
   14.3688   -3.0675   -3.2806 H   0  0  0  0  0
   13.4224   -1.0916   -4.3480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 42  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596477

>  <PubChem CID>
24782913

>  <Formula>
C27H28F3NO

>  <Molecular Weight>
439.522000

>  <IUPAC Name>
4-[[3-(4-methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H28F3NO/c1-20-7-9-22(10-8-20)23-15-21(16-25(17-23)27(28,29)30)18-32-19-26(11-13-31-14-12-26)24-5-3-2-4-6-24/h2-10,15-17,31H,11-14,18-19H2,1H3

>  <InChI Key>
PSKFTBADXOJHMX-UHFFFAOYSA-N

