
 CHEMBL221730

 61 65  0  0  0  0  0  0  0  0999 V2000
    6.5986   -0.6661   -5.8062 C   0  0  0  0  0
    5.9759    0.4036   -6.5067 O   0  0  0  0  0
    5.8673    1.6032   -5.8549 C   0  0  0  0  0
    4.9142    2.5231   -6.3228 C   0  0  0  0  0
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    6.4400    3.1611   -4.0744 C   0  0  0  0  0
    6.6457    1.9490   -4.7429 C   0  0  0  0  0
    5.1760    5.3262   -3.7154 C   0  0  0  0  0
    4.6296    5.0450   -2.3780 N   0  0  0  0  0
    4.5919    6.2311   -1.5123 C   0  0  0  0  0
    3.5164    7.2548   -1.8839 C   0  0  0  0  0
    2.1154    6.6422   -2.0411 C   0  0  0  0  0
    2.1716    5.3298   -2.8398 C   0  0  0  0  0
    3.3102    4.4029   -2.4055 C   0  0  0  0  0
    1.3538    6.5386   -0.7329 C   0  0  0  0  0
    1.1473    5.4179    0.0471 C   0  0  0  0  0
    0.3613    5.7534    1.1204 N   0  0  0  0  0
    0.0174    7.0854    1.0548 C   0  0  0  0  0
    0.6366    7.6073   -0.0877 C   0  0  0  0  0
    0.4469    8.9755   -0.3904 C   0  0  0  0  0
   -0.3528    9.7678    0.4408 C   0  0  0  0  0
   -0.9549    9.2135    1.5598 C   0  0  0  0  0
   -0.7845    7.8729    1.8971 C   0  0  0  0  0
   -1.7248    9.9864    2.3384 F   0  0  0  0  0
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    0.8559    4.8207    3.3330 C   0  0  0  0  0
    2.2136    5.0913    3.4026 C   0  0  0  0  0
    2.7268    4.9801    4.7289 C   0  0  0  0  0
    1.7422    4.6185    5.6092 C   0  0  0  0  0
    0.2289    4.4164    4.8835 S   0  0  0  0  0
    1.9207    4.3653    7.2976 Cl  0  0  0  0  0
    4.0364    2.2676   -7.4887 C   0  0  0  0  0
    2.8903    2.6667   -7.6007 O   0  0  0  0  0
    4.6531    1.6366   -8.5011 O   0  0  0  0  0
    6.4409   -1.5810   -6.3857 H   0  0  0  0  0
    6.1452   -0.8154   -4.8202 H   0  0  0  0  0
    7.6783   -0.5066   -5.7254 H   0  0  0  0  0
    3.9255    4.4131   -5.9860 H   0  0  0  0  0
    7.0327    3.3915   -3.1906 H   0  0  0  0  0
    7.4169    1.2885   -4.3598 H   0  0  0  0  0
    4.5249    5.9921   -4.2940 H   0  0  0  0  0
    6.1344    5.8540   -3.6200 H   0  0  0  0  0
    5.5745    6.7200   -1.5059 H   0  0  0  0  0
    4.4301    5.9015   -0.4778 H   0  0  0  0  0
    3.5113    8.0581   -1.1368 H   0  0  0  0  0
    3.7982    7.7275   -2.8338 H   0  0  0  0  0
    1.5304    7.3438   -2.6540 H   0  0  0  0  0
    1.2176    4.7925   -2.7742 H   0  0  0  0  0
    2.3029    5.5748   -3.9014 H   0  0  0  0  0
    3.1172    4.0075   -1.4034 H   0  0  0  0  0
    3.3143    3.5117   -3.0428 H   0  0  0  0  0
    1.4811    4.3962   -0.0700 H   0  0  0  0  0
    0.9125    9.4145   -1.2679 H   0  0  0  0  0
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    2.8168    5.3650    2.5436 H   0  0  0  0  0
    3.7580    5.1548    5.0088 H   0  0  0  0  0
    3.9652    1.5517   -9.1912 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 33  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 16  1  0  0  0
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 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
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 30 32  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221730

>  <PubChem CID>
10279311

>  <Formula>
C27H26ClFN2O3S

>  <Molecular Weight>
513.024000

>  <IUPAC Name>
5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-6-fluoroindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

>  <XlogP>
3.7

>  <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=C(S5)Cl)C(=O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=C3C=CC(=C4)F)CC5=CC=C(S5)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H26ClFN2O3S/c1-34-25-6-2-17(12-22(25)27(32)33)14-30-10-8-18(9-11-30)23-16-31(15-20-4-7-26(28)35-20)24-13-19(29)3-5-21(23)24/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,32,33)

>  <InChI Key>
KQSXGBBQVLGKRD-UHFFFAOYSA-N

