
 CHEMBL3355949

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.6486    4.9031   -0.5266 C   0  0  0  0  0
    4.2664    3.9952    0.6326 C   0  0  0  0  0
    3.4908    2.8036    0.1614 C   0  0  0  0  0
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   -1.7274   -1.5938   -1.4962 O   0  0  0  0  0
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    5.7343   -1.4104   -0.4217 C   0  0  0  0  0
    6.3282   -1.3682   -1.7636 N   0  0  0  0  0
    5.7818   -0.2679   -2.5652 C   0  0  0  0  0
    5.8819    1.1036   -1.9103 C   0  0  0  0  0
    7.7966   -1.3982   -1.7569 C   0  0  0  0  0
    8.3087   -2.8244   -1.5029 C   0  0  0  0  0
    9.8314   -2.8835   -1.5838 C   0  0  0  0  0
   10.3933   -4.5954   -1.2914 S   0  0  0  0  0
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   14.2465   -3.8244   -0.2699 C   0  0  0  0  0
   14.8989   -3.9156   -1.4940 C   0  0  0  0  0
   14.1995   -4.2131   -2.6582 C   0  0  0  0  0
   12.8206   -4.4223   -2.5978 C   0  0  0  0  0
   16.2216   -3.7147   -1.5523 F   0  0  0  0  0
    5.2017    5.7738   -0.1605 H   0  0  0  0  0
    3.7599    5.2643   -1.0559 H   0  0  0  0  0
    5.2804    4.3793   -1.2517 H   0  0  0  0  0
    3.6698    4.5675    1.3540 H   0  0  0  0  0
    5.1670    3.6766    1.1681 H   0  0  0  0  0
    1.5632    3.6100    0.5067 H   0  0  0  0  0
   -0.5418    1.9522   -0.1447 H   0  0  0  0  0
    0.8210   -1.7976   -1.7906 H   0  0  0  0  0
    3.1322   -1.0918   -1.5537 H   0  0  0  0  0
   -3.1739    0.0263   -1.1235 H   0  0  0  0  0
    5.9171    1.9643   -0.0062 H   0  0  0  0  0
    5.1397   -0.1770    1.2464 H   0  0  0  0  0
    6.7852    0.0668    0.7018 H   0  0  0  0  0
    6.2170   -2.1771    0.1948 H   0  0  0  0  0
    4.7073   -1.7681   -0.5040 H   0  0  0  0  0
    6.2768   -0.2359   -3.5445 H   0  0  0  0  0
    4.7376   -0.4843   -2.8045 H   0  0  0  0  0
    6.9415    1.3945   -1.8952 H   0  0  0  0  0
    5.3737    1.8492   -2.5339 H   0  0  0  0  0
    8.2162   -0.6975   -1.0255 H   0  0  0  0  0
    8.1780   -1.0899   -2.7391 H   0  0  0  0  0
    7.8703   -3.4997   -2.2499 H   0  0  0  0  0
    7.9859   -3.1754   -0.5162 H   0  0  0  0  0
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   10.1749   -2.5583   -2.5715 H   0  0  0  0  0
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   14.8135   -3.5976    0.6272 H   0  0  0  0  0
   14.7310   -4.2866   -3.6014 H   0  0  0  0  0
   12.2766   -4.6639   -3.5079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355949

>  <PubChem CID>
118721199

>  <Formula>
C25H29FN2O2S

>  <Molecular Weight>
440.577000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)C(=O)O)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)C(=O)O)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H29FN2O2S/c1-2-22-24(21-9-4-18(25(29)30)16-23(21)27-22)17-10-13-28(14-11-17)12-3-15-31-20-7-5-19(26)6-8-20/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,29,30)

>  <InChI Key>
YMDBLLFLWGQRTQ-UHFFFAOYSA-N

