
 CHEMBL3616585

 80 84  0  0  0  0  0  0  0  0999 V2000
    4.4203   -1.7055    2.4156 C   0  0  0  0  0
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    4.1624    1.5525   -2.6071 H   0  0  0  0  0
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    0.3070    5.0632   -2.7396 H   0  0  0  0  0
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    8.0340    6.2075    0.2749 H   0  0  0  0  0
   10.1479    4.9377    0.1027 H   0  0  0  0  0
   10.1150    2.4875    0.0332 H   0  0  0  0  0
    7.6159    0.5346   -1.9258 H   0  0  0  0  0
    7.9095   -1.9062   -1.8619 H   0  0  0  0  0
    8.9243   -1.6785    2.3206 H   0  0  0  0  0
    8.6075    0.7572    2.2614 H   0  0  0  0  0
    9.6619   -3.6765    0.6343 H   0  0  0  0  0
    8.5317   -3.9101   -0.7044 H   0  0  0  0  0
    7.9250   -3.9190    0.9601 H   0  0  0  0  0
    4.9254    9.2568   -1.1950 H   0  0  0  0  0
    3.2510    9.7600    0.4944 H   0  0  0  0  0
    3.5403    5.7365    2.0116 H   0  0  0  0  0
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    7.2831    8.6080   -1.4883 H   0  0  0  0  0
    6.1800    8.4016   -2.9039 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3616585

>  <PubChem CID>
122189574

>  <Formula>
C36H34F3N3O4

>  <Molecular Weight>
629.680000

>  <IUPAC Name>
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC=C3C4=CC=C(C=C4)C)C(=N2)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <Isomeric SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC=C3C4=CC=C(C=C4)C)C(=N2)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C36H34F3N3O4/c1-4-6-30(24-13-15-25(16-14-24)35(45)40-20-19-32(43)44)42-34-27(23-11-9-22(2)10-12-23)7-5-8-28(34)33(41-42)29-21-26(36(37,38)39)17-18-31(29)46-3/h5,7-18,21,30H,4,6,19-20H2,1-3H3,(H,40,45)(H,43,44)

>  <InChI Key>
BGEYEXXYPCZGEW-UHFFFAOYSA-N

