
 ketoprofen

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5137   -0.0078    0.9926 C   0  0  0  0  0
    2.4649    0.3009   -0.0779 C   0  0  0  0  0
    2.8495   -0.3333   -1.4088 C   0  0  0  0  0
    3.1652    0.4846   -2.5053 C   0  0  0  0  0
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    3.3550   -3.7667   -3.0052 C   0  0  0  0  0
    3.1642   -4.2186   -4.1316 O   0  0  0  0  0
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    1.0803   -0.0971    0.4107 C   0  0  0  0  0
    0.3421   -0.9600   -0.0340 O   0  0  0  0  0
    0.6775    0.6412    1.4685 O   0  0  0  0  0
    3.2936    0.5249    1.9243 H   0  0  0  0  0
    4.5140    0.2951    0.6635 H   0  0  0  0  0
    3.5467   -1.0768    1.2321 H   0  0  0  0  0
    2.4290    1.3895   -0.2212 H   0  0  0  0  0
    3.1247    1.5688   -2.4179 H   0  0  0  0  0
    3.7505    0.5685   -4.5794 H   0  0  0  0  0
    3.8577   -1.8880   -4.8407 H   0  0  0  0  0
    2.6258   -2.3730   -0.7398 H   0  0  0  0  0
    2.3058   -6.2083   -2.7107 H   0  0  0  0  0
    2.7483   -7.8506   -0.9095 H   0  0  0  0  0
    4.3436   -7.3009    0.9109 H   0  0  0  0  0
    5.5184   -5.1163    0.9164 H   0  0  0  0  0
    5.1076   -3.4778   -0.8832 H   0  0  0  0  0
   -0.2175    0.2923    1.6678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
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 17 18  2  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
ketoprofen

>  <PubChem CID>
3825

>  <Formula>
C16H14O3

>  <Molecular Weight>
254.285000

>  <IUPAC Name>
2-(3-benzoylphenyl)propanoic acid

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

>  <InChI Key>
DKYWVDODHFEZIM-UHFFFAOYSA-N

