
 CHEMBL209059

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.6872    0.8303   -0.0210 C   0  0  0  0  0
    1.9088    0.2367    0.6538 C   0  0  0  0  0
    2.9132    1.2540    0.7428 O   0  0  0  0  0
    3.7937    1.3320   -0.2883 C   0  0  0  0  0
    3.8727    0.5004   -1.1850 O   0  0  0  0  0
    4.5639    2.4790   -0.2262 N   0  0  0  0  0
    5.6430    2.6750   -1.1768 C   0  0  0  0  0
    5.7032    4.1165   -1.6959 C   0  0  0  0  0
    5.6241    5.2133   -0.5883 C   0  0  0  0  0
    4.3831    4.8558    0.2909 C   0  0  0  0  0
    4.4733    3.4436    0.8603 C   0  0  0  0  0
    5.3435    6.6057   -1.2493 C   0  0  0  0  0
    6.2169    6.9560   -2.4585 C   0  0  0  0  0
    6.1018    8.4278   -2.7914 C   0  0  0  0  0
    5.3581    8.7903   -3.7095 O   0  0  0  0  0
    6.6798    9.4012   -2.0334 N   0  0  0  0  0
    7.6761    9.4106   -1.0439 C   0  0  0  0  0
    8.6317    8.4137   -0.8607 C   0  0  0  0  0
    9.6080    8.5523    0.1268 C   0  0  0  0  0
    9.6371    9.6697    0.9462 C   0  0  0  0  0
    8.7104   10.6854    0.7647 C   0  0  0  0  0
    7.7441   10.5615   -0.2392 C   0  0  0  0  0
   10.5703    9.7881    1.8999 F   0  0  0  0  0
   10.5447    7.6018    0.2545 F   0  0  0  0  0
    6.8694    5.3311    0.3200 C   0  0  0  0  0
    8.0519    4.6148    0.1093 C   0  0  0  0  0
    9.1230    4.6853    1.0180 C   0  0  0  0  0
    9.0873    5.5088    2.1552 C   0  0  0  0  0
    7.9163    6.2563    2.3398 C   0  0  0  0  0
    6.8375    6.1677    1.4502 C   0  0  0  0  0
   10.2386    5.6242    3.0890 C   0  0  0  0  0
   11.5638    5.4396    2.6500 C   0  0  0  0  0
   12.6557    5.5862    3.5125 C   0  0  0  0  0
   12.4515    5.9446    4.8412 C   0  0  0  0  0
   11.1503    6.1397    5.3092 C   0  0  0  0  0
   10.0618    5.9622    4.4461 C   0  0  0  0  0
   10.9340    6.5451    6.6655 C   0  0  0  0  0
   10.7529    6.8872    7.7639 N   0  0  0  0  0
   -0.1287    0.1050   -0.0668 H   0  0  0  0  0
    0.9267    1.1599   -1.0377 H   0  0  0  0  0
    0.3442    1.7167    0.5239 H   0  0  0  0  0
    2.2671   -0.6553    0.1291 H   0  0  0  0  0
    1.6609   -0.0641    1.6769 H   0  0  0  0  0
    5.5365    1.9951   -2.0295 H   0  0  0  0  0
    6.5693    2.3902   -0.6687 H   0  0  0  0  0
    6.5969    4.2349   -2.3197 H   0  0  0  0  0
    4.8456    4.2509   -2.3713 H   0  0  0  0  0
    4.2332    5.5694    1.1077 H   0  0  0  0  0
    3.4752    4.9158   -0.3263 H   0  0  0  0  0
    5.3543    3.3135    1.4980 H   0  0  0  0  0
    3.5968    3.2630    1.4883 H   0  0  0  0  0
    5.4009    7.4035   -0.4990 H   0  0  0  0  0
    4.3007    6.6312   -1.5980 H   0  0  0  0  0
    5.8515    6.4059   -3.3360 H   0  0  0  0  0
    7.2508    6.6465   -2.3485 H   0  0  0  0  0
    6.2841   10.3050   -2.2732 H   0  0  0  0  0
    8.7118    7.5407   -1.4891 H   0  0  0  0  0
    8.7497   11.5691    1.3941 H   0  0  0  0  0
    7.0309   11.3733   -0.3723 H   0  0  0  0  0
    8.1832    3.9679   -0.7528 H   0  0  0  0  0
    9.9958    4.0688    0.8117 H   0  0  0  0  0
    7.8217    6.9466    3.1748 H   0  0  0  0  0
    5.9641    6.7797    1.6675 H   0  0  0  0  0
   11.7735    5.2052    1.6079 H   0  0  0  0  0
   13.6656    5.4406    3.1355 H   0  0  0  0  0
   13.3073    6.0796    5.4993 H   0  0  0  0  0
    9.0591    6.0993    4.8480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  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 25  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
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 13 14  1  0  0  0
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 14 16  1  0  0  0
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 20 23  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 63  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
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 35 37  1  0  0  0
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 37 38  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL209059

>  <PubChem CID>
20608996

>  <Formula>
C30H29F2N3O3

>  <Molecular Weight>
517.577000

>  <IUPAC Name>
ethyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)(CCC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)(CCC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C30H29F2N3O3/c1-2-38-29(37)35-16-14-30(15-17-35,13-12-28(36)34-25-10-11-26(31)27(32)19-25)24-8-6-22(7-9-24)23-5-3-4-21(18-23)20-33/h3-11,18-19H,2,12-17H2,1H3,(H,34,36)

>  <InChI Key>
DKWJUJXHOLOFIS-UHFFFAOYSA-N

