
 SCHEMBL3928229

 61 64  0  0  0  0  0  0  0  0999 V2000
   12.4338   -0.8700   -3.6900 C   0  0  0  0  0
   12.4692    0.5408   -4.2664 C   0  0  0  0  0
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   12.5909    4.4262   -6.1694 C   0  0  0  0  0
   12.5093    3.1798   -5.5410 C   0  0  0  0  0
   10.0872    0.6021   -5.0922 C   0  0  0  0  0
   10.1307    0.5596   -6.3193 O   0  0  0  0  0
    9.1577   -0.1220   -4.4316 O   0  0  0  0  0
   10.8064    1.7141   -2.7907 N   0  0  0  0  0
   10.3834    0.8710   -1.8031 C   0  0  0  0  0
    9.9770   -0.2527   -2.0845 O   0  0  0  0  0
   10.3512    1.3512   -0.3738 C   0  0  0  0  0
   10.7910    2.6141    0.1043 C   0  0  0  0  0
   10.6617    2.9387    1.5162 C   0  0  0  0  0
   10.9348    4.1814    2.1676 C   0  0  0  0  0
   10.8611    4.3662    3.5541 C   0  0  0  0  0
   10.4612    3.3251    4.3654 C   0  0  0  0  0
   10.1043    2.1182    3.7811 C   0  0  0  0  0
   10.1866    1.9210    2.3907 C   0  0  0  0  0
    9.7738    0.6887    1.8907 C   0  0  0  0  0
    9.8366    0.4133    0.5308 C   0  0  0  0  0
   11.3116    3.4394   -0.8753 O   0  0  0  0  0
   12.2215    4.4692   -0.5061 C   0  0  0  0  0
   13.1085    4.8680   -1.6595 C   0  0  0  0  0
   12.7526    5.9468   -2.4801 C   0  0  0  0  0
   13.6252    6.4035   -3.4679 C   0  0  0  0  0
   14.8595    5.7726   -3.6740 C   0  0  0  0  0
   15.2007    4.6733   -2.8707 C   0  0  0  0  0
   14.3316    4.2220   -1.8754 C   0  0  0  0  0
   15.8102    6.2560   -4.7401 C   0  0  0  0  0
   16.9851    6.7093   -4.2224 F   0  0  0  0  0
   16.1440    5.2744   -5.6225 F   0  0  0  0  0
   15.3147    7.2774   -5.4927 F   0  0  0  0  0
   13.3670   -1.3888   -3.9374 H   0  0  0  0  0
   11.6129   -1.4631   -4.1026 H   0  0  0  0  0
   12.3608   -0.8604   -2.6003 H   0  0  0  0  0
   12.7735    0.4260   -5.3161 H   0  0  0  0  0
   13.2764    1.0843   -3.7579 H   0  0  0  0  0
    9.3019    3.3946   -4.4137 H   0  0  0  0  0
    9.4781    5.5949   -5.4943 H   0  0  0  0  0
   11.5764    6.2653   -6.6372 H   0  0  0  0  0
   13.5079    4.7136   -6.6780 H   0  0  0  0  0
   13.3872    2.5429   -5.5909 H   0  0  0  0  0
    9.3524   -0.2088   -3.4697 H   0  0  0  0  0
   11.1719    2.6069   -2.4717 H   0  0  0  0  0
   11.1993    5.0726    1.6187 H   0  0  0  0  0
   11.1126    5.3324    3.9876 H   0  0  0  0  0
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    9.7558    1.3173    4.4327 H   0  0  0  0  0
    9.3801   -0.0793    2.5545 H   0  0  0  0  0
    9.4849   -0.5592    0.1894 H   0  0  0  0  0
   11.6455    5.3596   -0.2396 H   0  0  0  0  0
   12.8673    4.1684    0.3271 H   0  0  0  0  0
   11.7990    6.4542   -2.3438 H   0  0  0  0  0
   13.3298    7.2511   -4.0848 H   0  0  0  0  0
   16.1565    4.1712   -3.0137 H   0  0  0  0  0
   14.6282    3.3826   -1.2494 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
  1 40  1  0  0  0
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  3 10  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 47  1  0  0  0
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 34 37  1  0  0  0
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 34 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3928229

>  <PubChem CID>
23642281

>  <Formula>
C29H24F3NO4

>  <Molecular Weight>
507.509000

>  <IUPAC Name>
2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)(C(=O)O)NC(=O)C2=C(C3=CC=CC=C3C=C2)OCC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCC(C1=CC=CC=C1)(C(=O)O)NC(=O)C2=C(C3=CC=CC=C3C=C2)OCC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H24F3NO4/c1-2-28(27(35)36,21-9-4-3-5-10-21)33-26(34)24-17-14-20-8-6-7-11-23(20)25(24)37-18-19-12-15-22(16-13-19)29(30,31)32/h3-17H,2,18H2,1H3,(H,33,34)(H,35,36)

>  <InChI Key>
BQVANSPVKXLVDU-UHFFFAOYSA-N

