
 CHEMBL214923

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8491   -0.3166    1.6573 C   0  0  0  0  0
    3.7673    0.8140    1.2417 C   0  0  0  0  0
    3.7698    0.8699   -0.1918 O   0  0  0  0  0
    3.7621    2.1190   -0.7425 C   0  0  0  0  0
    3.7613    3.1621   -0.1047 O   0  0  0  0  0
    3.8675    2.0082   -2.2503 C   0  0  0  0  0
    2.5374    1.5734   -2.8848 C   0  0  0  0  0
    2.6629    1.3576   -4.3972 C   0  0  0  0  0
    2.3538    2.7249   -5.0068 C   0  0  0  0  0
    2.0641    3.6213   -3.8046 C   0  0  0  0  0
    1.5587    2.6668   -2.8039 N   0  0  0  0  0
    3.3087    4.3078   -3.2174 C   0  0  0  0  0
    4.4334    3.3283   -2.8245 C   0  0  0  0  0
    5.2271    3.1131   -4.0061 O   0  0  0  0  0
    6.4778    2.4360   -3.8038 C   0  0  0  0  0
    6.7129    1.5469   -5.0159 C   0  0  0  0  0
    7.3183    0.2876   -4.8551 C   0  0  0  0  0
    7.4236   -0.5935   -5.9333 C   0  0  0  0  0
    6.9324   -0.2185   -7.1773 C   0  0  0  0  0
    6.3589    1.0314   -7.3723 C   0  0  0  0  0
    6.2582    1.9158   -6.2965 C   0  0  0  0  0
    7.0027   -1.0793   -8.2010 F   0  0  0  0  0
    7.6044    3.4006   -3.4794 C   0  0  0  0  0
    7.6788    4.6789   -4.0438 C   0  0  0  0  0
    8.6875    5.5669   -3.6579 C   0  0  0  0  0
    9.6266    5.1742   -2.7106 C   0  0  0  0  0
    9.5889    3.9043   -2.1520 C   0  0  0  0  0
    8.5829    3.0186   -2.5364 C   0  0  0  0  0
   10.5792    6.0339   -2.3254 F   0  0  0  0  0
    2.8155   -0.4113    2.7457 H   0  0  0  0  0
    3.1863   -1.2651    1.2274 H   0  0  0  0  0
    1.8355   -0.1383    1.2839 H   0  0  0  0  0
    4.7906    0.6091    1.5736 H   0  0  0  0  0
    3.4298    1.7478    1.7028 H   0  0  0  0  0
    4.5762    1.1939   -2.4335 H   0  0  0  0  0
    2.1549    0.6729   -2.3921 H   0  0  0  0  0
    3.6466    0.9845   -4.6971 H   0  0  0  0  0
    1.9198    0.6295   -4.7444 H   0  0  0  0  0
    3.1689    3.0994   -5.6333 H   0  0  0  0  0
    1.4646    2.6397   -5.6436 H   0  0  0  0  0
    1.3067    4.3753   -4.0430 H   0  0  0  0  0
    0.6491    2.3198   -3.1166 H   0  0  0  0  0
    3.6858    5.0426   -3.9394 H   0  0  0  0  0
    3.0007    4.8655   -2.3230 H   0  0  0  0  0
    5.0848    3.8372   -2.1033 H   0  0  0  0  0
    6.3808    1.7683   -2.9414 H   0  0  0  0  0
    7.6851   -0.0277   -3.8807 H   0  0  0  0  0
    7.8675   -1.5753   -5.8066 H   0  0  0  0  0
    5.9749    1.3013   -8.3501 H   0  0  0  0  0
    5.7816    2.8823   -6.4502 H   0  0  0  0  0
    6.9352    5.0011   -4.7719 H   0  0  0  0  0
    8.7388    6.5672   -4.0767 H   0  0  0  0  0
   10.3278    3.6192   -1.4104 H   0  0  0  0  0
    8.5534    2.0310   -2.0782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214923

>  <PubChem CID>
44417408

>  <Formula>
C23H25F2NO3

>  <Molecular Weight>
401.454000

>  <IUPAC Name>
ethyl (3S,4R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-4-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1C2CCC(N2)CC1OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCOC(=O)[C@H]1[C@H](CC2CCC1N2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H25F2NO3/c1-2-28-23(27)21-19-12-11-18(26-19)13-20(21)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22,26H,2,11-13H2,1H3/t18?,19?,20-,21+/m0/s1

>  <InChI Key>
AKVQJIISOMHZTO-NSKBAKJYSA-N

