
 CHEMBL3093189

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9774   -0.0410   -1.3144 C   0  0  0  0  0
    3.2657   -0.9110   -0.2736 C   0  0  0  0  0
    3.4745   -0.3859    1.0817 N   0  0  0  0  0
    3.0243    1.0052    1.2208 C   0  0  0  0  0
    3.7228    1.9212    0.2136 C   0  0  0  0  0
    3.5538    1.4345   -1.2300 C   0  0  0  0  0
    2.1192    1.6613   -1.7422 C   0  0  0  0  0
    2.0771    1.2986   -3.1244 O   0  0  0  0  0
    0.8235    1.4131   -3.7024 C   0  0  0  0  0
   -0.2110    1.7803   -2.9190 N   0  0  0  0  0
   -1.4210    1.8731   -3.4757 C   0  0  0  0  0
   -2.4773    2.2338   -2.6477 C   0  0  0  0  0
   -3.7825    2.3560   -3.1218 C   0  0  0  0  0
   -4.0461    2.1172   -4.4603 C   0  0  0  0  0
   -3.0017    1.7550   -5.3120 C   0  0  0  0  0
   -1.6676    1.6202   -4.8454 C   0  0  0  0  0
   -0.5527    1.2386   -5.6651 C   0  0  0  0  0
   -0.6433    0.9577   -7.0536 C   0  0  0  0  0
    0.4677    0.5760   -7.8123 C   0  0  0  0  0
    1.7093    0.4610   -7.2093 C   0  0  0  0  0
    1.8367    0.7351   -5.8505 C   0  0  0  0  0
    0.7225    1.1257   -5.0699 C   0  0  0  0  0
    2.8569   -1.2618    2.1141 C   0  0  0  0  0
    1.3413   -1.5751    2.1132 C   0  0  0  0  0
    1.1062   -2.8276    1.6581 F   0  0  0  0  0
    0.8418   -1.5018    3.3704 F   0  0  0  0  0
    0.6206   -0.7262    1.3497 F   0  0  0  0  0
    5.0617   -0.1059   -1.1501 H   0  0  0  0  0
    3.7956   -0.4427   -2.3178 H   0  0  0  0  0
    3.6818   -1.9238   -0.3400 H   0  0  0  0  0
    2.2006   -0.9880   -0.5182 H   0  0  0  0  0
    1.9399    1.0975    1.1042 H   0  0  0  0  0
    3.2664    1.3670    2.2276 H   0  0  0  0  0
    3.3419    2.9438    0.3195 H   0  0  0  0  0
    4.7939    1.9621    0.4527 H   0  0  0  0  0
    4.2292    2.0099   -1.8770 H   0  0  0  0  0
    1.8632    2.7232   -1.6367 H   0  0  0  0  0
    1.4043    1.0600   -1.1696 H   0  0  0  0  0
   -2.2758    2.4208   -1.5955 H   0  0  0  0  0
   -4.5843    2.6349   -2.4434 H   0  0  0  0  0
   -5.0588    2.2080   -4.8446 H   0  0  0  0  0
   -3.2505    1.5734   -6.3536 H   0  0  0  0  0
   -1.5928    1.0320   -7.5766 H   0  0  0  0  0
    0.3554    0.3689   -8.8734 H   0  0  0  0  0
    2.5779    0.1614   -7.7899 H   0  0  0  0  0
    2.8192    0.6425   -5.3912 H   0  0  0  0  0
    3.1112   -0.8390    3.0947 H   0  0  0  0  0
    3.3898   -2.2218    2.0912 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3093189

>  <PubChem CID>
72697935

>  <Formula>
C21H21F3N2O

>  <Molecular Weight>
374.407000

>  <IUPAC Name>
6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenanthridine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1COC2=NC3=CC=CC=C3C4=CC=CC=C42)CC(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1COC2=NC3=CC=CC=C3C4=CC=CC=C42)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H21F3N2O/c22-21(23,24)14-26-11-9-15(10-12-26)13-27-20-18-7-2-1-5-16(18)17-6-3-4-8-19(17)25-20/h1-8,15H,9-14H2

>  <InChI Key>
AHJJQSFPLXXEPA-UHFFFAOYSA-N

