
 CHEMBL222139

 61 65  0  0  0  0  0  0  0  0999 V2000
   10.2998    8.7509    0.7648 C   0  0  0  0  0
   10.1399    7.3474    0.9402 O   0  0  0  0  0
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    0.4255    5.8660   -1.6998 C   0  0  0  0  0
   -0.7618    6.5324   -1.5271 N   0  0  0  0  0
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    0.4227    7.6934   -3.0204 C   0  0  0  0  0
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   -3.0839    8.3606    2.3337 C   0  0  0  0  0
   -3.5841    7.1342    1.2549 S   0  0  0  0  0
    8.9709    5.0167    2.1597 C   0  0  0  0  0
    8.9368    3.8266    2.4165 O   0  0  0  0  0
    9.4006    5.9062    3.0743 O   0  0  0  0  0
   11.0152    9.1033    1.5145 H   0  0  0  0  0
    9.3590    9.2905    0.9216 H   0  0  0  0  0
   10.7185    8.9721   -0.2222 H   0  0  0  0  0
    6.9706    4.0916    0.7139 H   0  0  0  0  0
    7.0878    7.0182   -2.4401 H   0  0  0  0  0
    8.9533    8.1380   -1.3587 H   0  0  0  0  0
    5.9962    3.6921   -1.6359 H   0  0  0  0  0
    5.7714    5.0425   -2.7201 H   0  0  0  0  0
    4.7546    6.9836   -0.4471 H   0  0  0  0  0
    3.1205    6.4251   -0.3204 H   0  0  0  0  0
    3.3577    8.0537   -2.1583 H   0  0  0  0  0
    4.5848    7.0683   -2.9286 H   0  0  0  0  0
    2.6453    6.5606   -4.1317 H   0  0  0  0  0
    2.1079    4.1391   -3.4737 H   0  0  0  0  0
    3.7677    4.5767   -3.8220 H   0  0  0  0  0
    2.5516    4.0805   -1.0693 H   0  0  0  0  0
    3.7600    3.1424   -1.8772 H   0  0  0  0  0
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   -1.2557    9.4563    2.7402 H   0  0  0  0  0
   -3.7831    8.7767    3.0458 H   0  0  0  0  0
    9.6966    5.3529    3.8234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 10 11  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 58  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL222139

>  <PubChem CID>
10162727

>  <Formula>
C27H27FN2O3S

>  <Molecular Weight>
478.582000

>  <IUPAC Name>
5-[[4-[6-fluoro-1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=C3C=CC(=C4)F)CC5=CC=CS5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=C3C=CC(=C4)F)CC5=CC=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H27FN2O3S/c1-33-26-7-4-18(13-23(26)27(31)32)15-29-10-8-19(9-11-29)24-17-30(16-21-3-2-12-34-21)25-14-20(28)5-6-22(24)25/h2-7,12-14,17,19H,8-11,15-16H2,1H3,(H,31,32)

>  <InChI Key>
PNWBYHPBHNVEKU-UHFFFAOYSA-N

