
 CHEMBL3675870

 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.6790    0.7643   -2.0577 C   0  0  0  0  0
    0.6620    1.1504   -1.9229 C   0  0  0  0  0
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  -13.7570   -1.3490   -3.1152 Cl  0  0  0  0  0
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   -8.7836   -4.3436   -1.1670 C   0  0  0  0  0
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   -6.7629   -7.8764   -1.0121 N   0  0  0  0  0
   -6.1415   -9.1626   -0.7564 C   0  0  0  0  0
   -4.7596   -9.0094   -0.1443 C   0  0  0  0  0
   -4.1024  -10.3511    0.0063 C   0  0  0  0  0
   -4.6532  -11.4313    0.1179 O   0  0  0  0  0
   -2.7617  -10.2579    0.0586 O   0  0  0  0  0
   -3.8529    3.3812   -2.3737 F   0  0  0  0  0
    2.4302    2.8267   -1.2114 C   0  0  0  0  0
    2.7105    3.9403   -1.9434 F   0  0  0  0  0
    2.7553    3.1349    0.0756 F   0  0  0  0  0
    3.3325    1.8846   -1.6059 F   0  0  0  0  0
   -0.8896   -0.1943   -2.5283 H   0  0  0  0  0
    1.4437    0.4797   -2.2736 H   0  0  0  0  0
    0.1845    4.1932   -0.4839 H   0  0  0  0  0
   -2.1500    3.5066   -0.6950 H   0  0  0  0  0
   -6.1994    2.4684   -2.5902 H   0  0  0  0  0
   -5.1471   -1.5890   -1.6046 H   0  0  0  0  0
   -2.8379   -0.9109   -1.3056 H   0  0  0  0  0
   -7.8139    0.8868   -2.2536 H   0  0  0  0  0
   -7.7174   -1.1676   -0.6698 H   0  0  0  0  0
   -7.3263   -2.0078   -2.1915 H   0  0  0  0  0
  -11.8397   -3.4172   -2.9170 H   0  0  0  0  0
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   -6.9149   -7.2140   -0.2541 H   0  0  0  0  0
   -6.0805   -9.7384   -1.6882 H   0  0  0  0  0
   -6.8072   -9.7107   -0.0804 H   0  0  0  0  0
   -4.8178   -8.5340    0.8409 H   0  0  0  0  0
   -4.1382   -8.3797   -0.7930 H   0  0  0  0  0
   -2.4572  -11.1862    0.1614 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 31 32  1  0  0  0
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 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
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 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675870

>  <PubChem CID>
71059965

>  <Formula>
C29H22ClF4N3O3

>  <Molecular Weight>
571.957000

>  <IUPAC Name>
3-[[5-[5-chloro-2-[[3-fluoro-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1C2=C(C=C(C=C2)NCC3=C(C=C(C=C3)Cl)C4=CN=C(C=C4)C(=O)NCCC(=O)O)F)C(F)(F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1C2=C(C=C(C=C2)NCC3=C(C=C(C=C3)Cl)C4=CN=C(C=C4)C(=O)NCCC(=O)O)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H22ClF4N3O3/c30-21-7-3-18(24(13-21)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-22-8-9-23(25(31)14-22)17-1-5-20(6-2-17)29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39)

>  <InChI Key>
ALOLWBWINFNBFM-UHFFFAOYSA-N

