
 CHEMBL217456

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.0489   -3.5299   -2.8171 C   0  0  0  0  0
    5.4607   -2.4970   -1.8680 C   0  0  0  0  0
    6.2516   -1.1890   -1.9117 C   0  0  0  0  0
    5.6898   -0.1599   -0.9188 C   0  0  0  0  0
    6.4107    1.1188   -1.0087 N   0  0  0  0  0
    5.7735    2.2017   -0.2312 C   0  0  0  0  0
    6.1933    1.9195    1.2135 C   0  0  0  0  0
    7.5404    1.2042    1.0866 C   0  0  0  0  0
    7.7745    1.0810   -0.4239 C   0  0  0  0  0
    8.5069    2.2832   -1.0627 C   0  0  0  0  0
    7.8803    3.6401   -0.6759 C   0  0  0  0  0
    6.3402    3.5362   -0.7769 C   0  0  0  0  0
    8.1514    4.0350    0.6757 O   0  0  0  0  0
    9.2031    4.9892    0.8676 C   0  0  0  0  0
    8.7733    6.3839    0.4257 C   0  0  0  0  0
    7.7500    7.0990    1.0711 C   0  0  0  0  0
    7.3532    8.3558    0.6059 C   0  0  0  0  0
    7.9630    8.8970   -0.5179 C   0  0  0  0  0
    8.9687    8.2094   -1.1826 C   0  0  0  0  0
    9.3762    6.9601   -0.7104 C   0  0  0  0  0
    7.5685   10.0936   -0.9724 F   0  0  0  0  0
    9.6433    4.8878    2.3263 C   0  0  0  0  0
   11.0116    4.9060    2.6506 C   0  0  0  0  0
   11.4300    4.7772    3.9777 C   0  0  0  0  0
   10.4853    4.6438    4.9874 C   0  0  0  0  0
    9.1302    4.6275    4.6985 C   0  0  0  0  0
    8.7096    4.7419    3.3711 C   0  0  0  0  0
   10.8901    4.5183    6.2587 F   0  0  0  0  0
   10.0160    2.2495   -0.9583 C   0  0  0  0  0
   10.7362    3.1481   -1.3812 O   0  0  0  0  0
   10.4749    1.0579   -0.4925 O   0  0  0  0  0
   11.8687    0.7842   -0.7011 C   0  0  0  0  0
   12.0547    0.1699   -2.0783 C   0  0  0  0  0
    5.4684   -4.4566   -2.7764 H   0  0  0  0  0
    7.0835   -3.7661   -2.5473 H   0  0  0  0  0
    6.0385   -3.1659   -3.8494 H   0  0  0  0  0
    5.4673   -2.9021   -0.8494 H   0  0  0  0  0
    4.4152   -2.3106   -2.1384 H   0  0  0  0  0
    6.2211   -0.7763   -2.9280 H   0  0  0  0  0
    7.3007   -1.4115   -1.6880 H   0  0  0  0  0
    5.7010   -0.5772    0.0948 H   0  0  0  0  0
    4.6380    0.0119   -1.1801 H   0  0  0  0  0
    4.6836    2.2153   -0.3437 H   0  0  0  0  0
    5.4716    1.2500    1.6972 H   0  0  0  0  0
    6.2522    2.8225    1.8280 H   0  0  0  0  0
    8.3473    1.7282    1.6064 H   0  0  0  0  0
    7.4627    0.2102    1.5440 H   0  0  0  0  0
    8.2994    0.1522   -0.6614 H   0  0  0  0  0
    8.3556    2.1725   -2.1503 H   0  0  0  0  0
    8.2193    4.4181   -1.3687 H   0  0  0  0  0
    5.8738    4.3700   -0.2374 H   0  0  0  0  0
    6.0508    3.6310   -1.8321 H   0  0  0  0  0
   10.0619    4.6813    0.2681 H   0  0  0  0  0
    7.2436    6.6836    1.9374 H   0  0  0  0  0
    6.5669    8.9096    1.1088 H   0  0  0  0  0
    9.4238    8.6443   -2.0667 H   0  0  0  0  0
   10.1566    6.4244   -1.2496 H   0  0  0  0  0
   11.7615    5.0033    1.8681 H   0  0  0  0  0
   12.4858    4.7737    4.2286 H   0  0  0  0  0
    8.4063    4.5205    5.5002 H   0  0  0  0  0
    7.6450    4.7007    3.1498 H   0  0  0  0  0
   12.1757    0.0666    0.0665 H   0  0  0  0  0
   12.4821    1.6827   -0.5740 H   0  0  0  0  0
   11.4311   -0.7242   -2.1872 H   0  0  0  0  0
   13.0993   -0.1063   -2.2473 H   0  0  0  0  0
   11.7452    0.8671   -2.8635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  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  9  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
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 10 29  1  0  0  0
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 11 12  1  0  0  0
 11 13  1  0  0  0
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 15 16  2  0  0  0
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 19 20  2  0  0  0
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 20 57  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
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 25 28  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217456

>  <PubChem CID>
44417423

>  <Formula>
C27H33F2NO3

>  <Molecular Weight>
457.562000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2CCC1C(C(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)OCC

>  <Isomeric SMILES>
CCCCN1C2CCC1[C@H]([C@H](C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C27H33F2NO3/c1-3-5-16-30-22-14-15-23(30)25(27(31)32-4-2)24(17-22)33-26(18-6-10-20(28)11-7-18)19-8-12-21(29)13-9-19/h6-13,22-26H,3-5,14-17H2,1-2H3/t22?,23?,24-,25+/m0/s1

>  <InChI Key>
BBKLIXXXQRYDQK-ZOOXZOTBSA-N

