
 CHEMBL3093188

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.3988    1.3371   -0.7851 C   0  0  0  0  0
   -0.0439    0.8530   -0.6262 C   0  0  0  0  0
   -0.2947   -0.4122   -1.3410 N   0  0  0  0  0
    0.6515   -1.4667   -0.9420 C   0  0  0  0  0
    2.1110   -1.0259   -1.1057 C   0  0  0  0  0
    2.4173    0.2748   -0.3540 C   0  0  0  0  0
    2.4286    0.0362    1.1659 C   0  0  0  0  0
    2.7694    1.2455    1.8529 O   0  0  0  0  0
    2.6731    1.1192    3.2333 C   0  0  0  0  0
    2.3727   -0.0977    3.7332 N   0  0  0  0  0
    2.2411   -0.2292    5.0540 C   0  0  0  0  0
    1.9215   -1.4927    5.5308 C   0  0  0  0  0
    1.7436   -1.7455    6.8896 C   0  0  0  0  0
    1.8888   -0.7100    7.7974 C   0  0  0  0  0
    2.2162    0.5675    7.3387 C   0  0  0  0  0
    2.4030    0.8423    5.9577 C   0  0  0  0  0
    2.7411    2.1280    5.4141 C   0  0  0  0  0
    2.9461    3.2911    6.2002 C   0  0  0  0  0
    3.2741    4.5261    5.6343 C   0  0  0  0  0
    3.4082    4.6424    4.2600 C   0  0  0  0  0
    3.2120    3.5223    3.4558 C   0  0  0  0  0
    2.8806    2.2645    4.0131 C   0  0  0  0  0
   -1.7033   -0.8314   -1.1062 C   0  0  0  0  0
   -2.1870   -2.0907   -1.8397 C   0  0  0  0  0
   -1.6706   -3.2060   -1.2611 F   0  0  0  0  0
   -3.5374   -2.1914   -1.7073 F   0  0  0  0  0
    1.5744    1.5892   -1.8397 H   0  0  0  0  0
    1.5414    2.2647   -0.2192 H   0  0  0  0  0
   -0.7032    1.6307   -1.0316 H   0  0  0  0  0
   -0.2863    0.7555    0.4392 H   0  0  0  0  0
    0.4683   -1.7853    0.0914 H   0  0  0  0  0
    0.5128   -2.3479   -1.5783 H   0  0  0  0  0
    2.7763   -1.8282   -0.7643 H   0  0  0  0  0
    2.3219   -0.8806   -2.1734 H   0  0  0  0  0
    3.4145    0.6315   -0.6429 H   0  0  0  0  0
    3.1791   -0.7316    1.3953 H   0  0  0  0  0
    1.4446   -0.3153    1.4967 H   0  0  0  0  0
    1.8049   -2.3077    4.8197 H   0  0  0  0  0
    1.4909   -2.7464    7.2283 H   0  0  0  0  0
    1.7488   -0.8903    8.8600 H   0  0  0  0  0
    2.3203    1.3514    8.0830 H   0  0  0  0  0
    2.8546    3.2549    7.2824 H   0  0  0  0  0
    3.4243    5.3929    6.2729 H   0  0  0  0  0
    3.6647    5.5987    3.8122 H   0  0  0  0  0
    3.3220    3.6288    2.3778 H   0  0  0  0  0
   -2.3622   -0.0117   -1.4198 H   0  0  0  0  0
   -1.8746   -0.9762   -0.0313 H   0  0  0  0  0
   -1.9392   -2.0844   -2.9046 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  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 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 25  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3093188

>  <PubChem CID>
72697802

>  <Formula>
C21H22F2N2O

>  <Molecular Weight>
356.417000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H22F2N2O/c22-20(23)13-25-11-9-15(10-12-25)14-26-21-18-7-2-1-5-16(18)17-6-3-4-8-19(17)24-21/h1-8,15,20H,9-14H2

>  <InChI Key>
CQYAZLVMTFZXTP-UHFFFAOYSA-N

