
 CHEMBL3597533

 74 77  0  0  0  0  0  0  0  0999 V2000
    4.0654    0.8480    5.0428 C   0  0  0  0  0
    4.6534    0.4883    3.7174 C   0  0  0  0  0
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    5.0907    1.4342    2.8018 N   0  0  0  0  0
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    0.1077    9.3428    1.0182 F   0  0  0  0  0
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    6.6632   -3.7484    7.5442 O   0  0  0  0  0
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    3.1771    1.4746    4.9121 H   0  0  0  0  0
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    4.3575    3.1283    3.7722 H   0  0  0  0  0
    5.0450    3.4666    2.2251 H   0  0  0  0  0
    8.2547    3.6558    3.5466 H   0  0  0  0  0
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    6.7476   -1.6962   -1.0779 H   0  0  0  0  0
    5.9331   -2.5363    1.0971 H   0  0  0  0  0
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    4.8768    4.9080   -1.5531 H   0  0  0  0  0
    4.7901    9.4235   -1.7362 H   0  0  0  0  0
    5.6487   10.8209   -1.1367 H   0  0  0  0  0
    5.2821   10.1628    1.2211 H   0  0  0  0  0
    4.4179    8.7248    0.7248 H   0  0  0  0  0
    2.6946   10.1323   -0.4310 H   0  0  0  0  0
    3.5531   11.5894    0.0622 H   0  0  0  0  0
    3.2290   10.9653    2.4812 H   0  0  0  0  0
    2.3966    9.5029    2.0027 H   0  0  0  0  0
   -2.0143   10.8360    0.9327 H   0  0  0  0  0
    4.5174   -2.8591    3.0932 H   0  0  0  0  0
    3.7586   -2.0444    4.4429 H   0  0  0  0  0
    6.0281   -1.7188    5.5125 H   0  0  0  0  0
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    5.4482   -4.6241    4.6866 H   0  0  0  0  0
    4.6943   -3.7993    6.0436 H   0  0  0  0  0
    7.4949   -4.0380    7.9744 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
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  2  3  2  0  0  0
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 38 39  1  0  0  0
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 39 71  1  0  0  0
 40 41  1  0  0  0
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 41 43  1  0  0  0
 41 42  2  0  0  0
 43 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597533

>  <PubChem CID>
87131159

>  <Formula>
C33H31F4NO5

>  <Molecular Weight>
597.607000

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

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C33H31F4NO5/c1-20-24(8-5-10-29(39)40)25-9-4-6-22(33(25)38(20)19-30(41)42)14-11-21-12-15-23(16-13-21)43-17-3-2-7-26-27(34)18-28(35)32(37)31(26)36/h4,6,9,11-16,18H,2-3,5,7-8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+

>  <InChI Key>
ANIDECMVXLMTSQ-SDNWHVSQSA-N

