
 CHEMBL3355941

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.3604   -2.3693    0.2322 C   0  0  0  0  0
    3.3400   -1.4256    0.8424 C   0  0  0  0  0
    3.4652   -0.1077    0.2840 O   0  0  0  0  0
    4.4620    0.6578    0.8092 C   0  0  0  0  0
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    4.8739    4.0248   -0.6904 C   0  0  0  0  0
    3.5012    3.8014   -0.6977 C   0  0  0  0  0
    3.3119    2.5132   -0.2847 N   0  0  0  0  0
    2.5657    4.7725   -1.0692 C   0  0  0  0  0
    3.0593    6.0223   -1.4349 C   0  0  0  0  0
    4.4188    6.2968   -1.4420 C   0  0  0  0  0
    5.3378    5.3050   -1.0763 C   0  0  0  0  0
    2.1955    6.9852   -1.7843 F   0  0  0  0  0
    7.0530    2.6668   -0.2097 C   0  0  0  0  0
    7.6339    1.4585    0.5252 C   0  0  0  0  0
    7.5357    0.1769   -0.3071 C   0  0  0  0  0
    8.2286    0.2656   -1.6001 N   0  0  0  0  0
    7.6856    1.4009   -2.3644 C   0  0  0  0  0
    7.7031    2.7386   -1.6136 C   0  0  0  0  0
    9.6945    0.3023   -1.4972 C   0  0  0  0  0
   10.2885   -0.9507   -0.8318 C   0  0  0  0  0
   11.8011   -0.8200   -0.6971 C   0  0  0  0  0
   12.4751   -2.2587    0.2004 S   0  0  0  0  0
   14.1764   -1.7429    0.2579 C   0  0  0  0  0
   15.0776   -2.2224   -0.6981 C   0  0  0  0  0
   16.4019   -1.7848   -0.6903 C   0  0  0  0  0
   16.8178   -0.8767    0.2772 C   0  0  0  0  0
   15.9368   -0.4052    1.2437 C   0  0  0  0  0
   14.6117   -0.8418    1.2372 C   0  0  0  0  0
   18.0864   -0.4481    0.2759 F   0  0  0  0  0
    4.2008   -3.3923    0.5846 H   0  0  0  0  0
    5.3807   -2.0731    0.4937 H   0  0  0  0  0
    4.2943   -2.3549   -0.8600 H   0  0  0  0  0
    3.4195   -1.3975    1.9364 H   0  0  0  0  0
    2.3310   -1.7753    0.6037 H   0  0  0  0  0
    2.4102    2.0685   -0.1819 H   0  0  0  0  0
    1.4989    4.5800   -1.0674 H   0  0  0  0  0
    4.7625    7.2853   -1.7287 H   0  0  0  0  0
    6.3997    5.5328   -1.0757 H   0  0  0  0  0
    7.3952    3.5539    0.3443 H   0  0  0  0  0
    7.1791    1.3389    1.5095 H   0  0  0  0  0
    8.6916    1.6568    0.7453 H   0  0  0  0  0
    7.8773   -0.6780    0.2824 H   0  0  0  0  0
    6.4932   -0.0602   -0.5328 H   0  0  0  0  0
    8.2264    1.5071   -3.3133 H   0  0  0  0  0
    6.6515    1.1658   -2.6480 H   0  0  0  0  0
    8.7452    3.0628   -1.4968 H   0  0  0  0  0
    7.2246    3.4982   -2.2415 H   0  0  0  0  0
   10.0387    1.1966   -0.9660 H   0  0  0  0  0
   10.1136    0.3637   -2.5103 H   0  0  0  0  0
   10.0311   -1.8370   -1.4257 H   0  0  0  0  0
    9.8698   -1.0895    0.1698 H   0  0  0  0  0
   12.0459    0.0895   -0.1376 H   0  0  0  0  0
   12.2708   -0.7553   -1.6838 H   0  0  0  0  0
   14.7513   -2.9306   -1.4563 H   0  0  0  0  0
   17.1075   -2.1429   -1.4327 H   0  0  0  0  0
   16.2855    0.2993    1.9922 H   0  0  0  0  0
   13.9231   -0.4726    1.9936 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 14 41  1  0  0  0
 16 21  1  0  0  0
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 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355941

>  <PubChem CID>
118721192

>  <Formula>
C25H28F2N2O2S

>  <Molecular Weight>
458.568000

>  <IUPAC Name>
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H28F2N2O2S/c1-2-31-25(30)24-23(21-9-6-19(27)16-22(21)28-24)17-10-13-29(14-11-17)12-3-15-32-20-7-4-18(26)5-8-20/h4-9,16-17,28H,2-3,10-15H2,1H3

>  <InChI Key>
ZDNRSFQTWFIIDN-UHFFFAOYSA-N

