
 CHEMBL3597530

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.2982    0.8779    4.9782 C   0  0  0  0  0
    4.8729    0.5130    3.6478 C   0  0  0  0  0
    5.2563   -0.7291    3.1731 C   0  0  0  0  0
    5.7460   -0.5420    1.8436 C   0  0  0  0  0
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    5.1489    1.4490    2.6606 N   0  0  0  0  0
    4.9630    2.8811    2.8587 C   0  0  0  0  0
    6.0971    3.5235    3.6077 C   0  0  0  0  0
    5.9750    4.2370    4.5942 O   0  0  0  0  0
    7.3200    3.3127    3.0863 O   0  0  0  0  0
    6.0406    1.2775    0.2383 C   0  0  0  0  0
    6.5613    0.3561   -0.6838 C   0  0  0  0  0
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    6.4509    9.0520   -1.0734 O   0  0  0  0  0
    5.1705    9.5747   -0.6924 C   0  0  0  0  0
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    3.8137   10.4804    1.2368 C   0  0  0  0  0
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    1.5217   10.4363    3.6876 C   0  0  0  0  0
    0.2578   10.8642    4.0964 C   0  0  0  0  0
   -0.0825   12.2122    3.9928 C   0  0  0  0  0
    0.8472   13.1105    3.4786 C   0  0  0  0  0
    2.1073   12.6746    3.0733 C   0  0  0  0  0
    2.9809   13.5597    2.5706 F   0  0  0  0  0
    0.5170   14.4047    3.3715 F   0  0  0  0  0
    1.8203    9.1332    3.7850 F   0  0  0  0  0
    5.1940   -2.0322    3.9124 C   0  0  0  0  0
    6.4341   -2.2513    4.7798 C   0  0  0  0  0
    6.3628   -3.5763    5.5251 C   0  0  0  0  0
    7.5908   -3.7677    6.3653 C   0  0  0  0  0
    8.6334   -4.2909    6.0108 O   0  0  0  0  0
    7.4615   -3.2526    7.6019 O   0  0  0  0  0
    4.1765    0.0003    5.6196 H   0  0  0  0  0
    3.3105    1.3346    4.8594 H   0  0  0  0  0
    4.9524    1.5786    5.5056 H   0  0  0  0  0
    4.0414    3.0168    3.4349 H   0  0  0  0  0
    4.7947    3.3960    1.9175 H   0  0  0  0  0
    7.9305    3.7841    3.6895 H   0  0  0  0  0
    6.8699    0.6931   -1.6715 H   0  0  0  0  0
    7.0879   -1.6870   -1.0874 H   0  0  0  0  0
    6.3703   -2.4975    1.1319 H   0  0  0  0  0
    4.8607    3.0107   -0.2940 H   0  0  0  0  0
    7.9433    3.1334   -0.0801 H   0  0  0  0  0
    8.4010    5.4573    0.8136 H   0  0  0  0  0
    8.1740    7.8906    0.4571 H   0  0  0  0  0
    5.0166    7.1909   -2.3732 H   0  0  0  0  0
    5.2264    4.7657   -2.0269 H   0  0  0  0  0
    4.3444    8.8943   -0.9314 H   0  0  0  0  0
    5.0116   10.4813   -1.2873 H   0  0  0  0  0
    5.9603   10.6722    0.9868 H   0  0  0  0  0
    5.4281    9.0530    1.3905 H   0  0  0  0  0
    3.0394    9.7267    1.0445 H   0  0  0  0  0
    3.5543   11.3601    0.6344 H   0  0  0  0  0
    4.5693   11.6279    2.9143 H   0  0  0  0  0
    4.1241    9.9865    3.3260 H   0  0  0  0  0
   -0.4512   10.1414    4.4898 H   0  0  0  0  0
   -1.0604   12.5663    4.3035 H   0  0  0  0  0
    5.0911   -2.8586    3.1986 H   0  0  0  0  0
    4.2914   -2.0602    4.5348 H   0  0  0  0  0
    6.5403   -1.4284    5.4987 H   0  0  0  0  0
    7.3371   -2.2265    4.1558 H   0  0  0  0  0
    6.2933   -4.4196    4.8287 H   0  0  0  0  0
    5.4765   -3.6264    6.1680 H   0  0  0  0  0
    8.3315   -3.4207    8.0212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
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  5 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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  8 10  1  0  0  0
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 28 33  1  0  0  0
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 33 34  1  0  0  0
 37 38  1  0  0  0
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 38 39  1  0  0  0
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 38 71  1  0  0  0
 39 40  1  0  0  0
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 40 42  1  0  0  0
 40 41  2  0  0  0
 42 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597530

>  <PubChem CID>
122183687

>  <Formula>
C33H32F3NO5

>  <Molecular Weight>
579.616000

>  <IUPAC Name>
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)C=CC3=CC=C(C=C3)OCCCCC4=C(C=CC(=C4F)F)F)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)/C=C/C3=CC=C(C=C3)OCCCCC4=C(C=CC(=C4F)F)F)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H32F3NO5/c1-21-25(8-5-10-30(38)39)26-9-4-6-23(33(26)37(21)20-31(40)41)14-11-22-12-15-24(16-13-22)42-19-3-2-7-27-28(34)17-18-29(35)32(27)36/h4,6,9,11-18H,2-3,5,7-8,10,19-20H2,1H3,(H,38,39)(H,40,41)/b14-11+

>  <InChI Key>
WPUCFIRQLWSXLD-SDNWHVSQSA-N

