
 AUY954

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.4472   -0.0886    1.2944 C   0  0  0  0  0
   -1.1231   -0.3548   -0.0345 C   0  0  0  0  0
    0.2057   -0.2814   -0.4609 C   0  0  0  0  0
    1.2275    0.0668    0.4361 C   0  0  0  0  0
    0.8825    0.3295    1.7725 C   0  0  0  0  0
   -0.4449    0.2525    2.1988 C   0  0  0  0  0
    2.6312    0.1247    0.0053 C   0  0  0  0  0
    3.1444    1.1197   -0.8498 C   0  0  0  0  0
    4.5073    1.0667   -1.2295 C   0  0  0  0  0
    5.3785    0.0720   -0.7601 C   0  0  0  0  0
    4.8595   -0.8907    0.1079 C   0  0  0  0  0
    3.5117   -0.8677    0.4775 C   0  0  0  0  0
    6.7927    0.0773   -1.1689 C   0  0  0  0  0
    7.6171    1.1609   -1.4037 C   0  0  0  0  0
    8.9428    0.8004   -1.8177 C   0  0  0  0  0
    9.0888   -0.5843   -1.8861 C   0  0  0  0  0
    7.6308   -1.3881   -1.4592 S   0  0  0  0  0
   10.3044   -1.1785   -2.2722 C   0  0  0  0  0
   11.3851   -0.3551   -2.5995 C   0  0  0  0  0
   11.2775    1.0349   -2.5364 C   0  0  0  0  0
   10.0551    1.6108   -2.1516 C   0  0  0  0  0
   12.4443    1.9097   -2.9284 C   0  0  0  0  0
   12.4945    2.0684   -4.3809 N   0  0  0  0  0
   13.5935    2.9489   -4.7799 C   0  0  0  0  0
   13.6301    3.0900   -6.2948 C   0  0  0  0  0
   14.7650    3.9895   -6.6802 C   0  0  0  0  0
   14.7542    5.2089   -6.6593 O   0  0  0  0  0
   15.8779    3.3159   -7.0230 O   0  0  0  0  0
    2.3081    2.2420   -1.4242 C   0  0  0  0  0
    3.0207    3.4036   -1.5381 F   0  0  0  0  0
    1.8741    1.9610   -2.6856 F   0  0  0  0  0
    1.2031    2.5801   -0.7093 F   0  0  0  0  0
   -2.4809   -0.1469    1.6251 H   0  0  0  0  0
   -1.9053   -0.6212   -0.7407 H   0  0  0  0  0
    0.4380   -0.5025   -1.5007 H   0  0  0  0  0
    1.6526    0.5995    2.4926 H   0  0  0  0  0
   -0.6945    0.4597    3.2362 H   0  0  0  0  0
    4.8843    1.8243   -1.9180 H   0  0  0  0  0
    5.4936   -1.6752    0.5166 H   0  0  0  0  0
    3.1421   -1.6464    1.1447 H   0  0  0  0  0
    7.2944    2.1880   -1.2815 H   0  0  0  0  0
   10.4010   -2.2590   -2.3274 H   0  0  0  0  0
   12.3197   -0.8122   -2.9199 H   0  0  0  0  0
    9.9519    2.6930   -2.1133 H   0  0  0  0  0
   13.3708    1.4530   -2.5585 H   0  0  0  0  0
   12.3508    2.8845   -2.4330 H   0  0  0  0  0
   11.6047    2.4514   -4.6998 H   0  0  0  0  0
   14.5481    2.5362   -4.4305 H   0  0  0  0  0
   13.4757    3.9376   -4.3189 H   0  0  0  0  0
   12.7028    3.5275   -6.6833 H   0  0  0  0  0
   13.7515    2.1182   -6.7876 H   0  0  0  0  0
   16.5324    4.0159   -7.2316 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
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 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
AUY954

>  <PubChem CID>
11259583

>  <Formula>
C25H20F3NO2S

>  <Molecular Weight>
455.495000

>  <IUPAC Name>
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(S3)C=CC(=C4)CNCCC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(S3)C=CC(=C4)CNCCC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)

>  <InChI Key>
SKYYWSWIUKISCX-UHFFFAOYSA-N

