
  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID9020112

>  <Preferred.Name>
Atrazine

>  <Formula>
C8H14ClN5

>  <FW>
215.6833

>  <Monoisotopic Mass>
215.093773

$$$$

  ACD/Labs09181715072D

 15 16  0  0  0  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID5020154

>  <Preferred.Name>
Clorophene

>  <Formula>
C13H11ClO

>  <FW>
218.6788

>  <Monoisotopic Mass>
218.049843

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID7020182

>  <Preferred.Name>
Bisphenol A

>  <Formula>
C15H16O2

>  <FW>
228.2863

>  <Monoisotopic Mass>
228.115030

$$$$

  ACD/Labs09181715072D

 15 16  0  0  0  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID9020247

>  <Preferred.Name>
Carbaryl

>  <Formula>
C12H11NO2

>  <FW>
201.2212

>  <Monoisotopic Mass>
201.078979

$$$$

  ACD/Labs09181715072D

 22 24  0  0  0  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID3020627

>  <Preferred.Name>
Fluconazole

>  <Formula>
C13H12F2N6O

>  <FW>
306.2708

>  <Monoisotopic Mass>
306.104065

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID1020803

>  <Preferred.Name>
Meloxicam

>  <Formula>
C14H13N3O4S2

>  <FW>
351.4007

>  <Monoisotopic Mass>
351.034746

$$$$

  ACD/Labs09181715072D

 12 13  0  0  1  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID1020930

>  <Preferred.Name>
Nicotine

>  <Formula>
C10H14N2

>  <FW>
162.2316

>  <Monoisotopic Mass>
162.115698

$$$$

  ACD/Labs09181715072D

 13 14  0  0  0  0  0  0  0  0  1 V2000
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    2.3264    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -5.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5021336

>  <Preferred.Name>
Theophylline

>  <Formula>
C7H8N4O2

>  <FW>
180.1640

>  <Monoisotopic Mass>
180.064726

$$$$

  ACD/Labs09181715072D

 29 28  0  0  0  0  0  0  0  0  1 V2000
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    3.3185   -9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3185   -7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID0021414

>  <Preferred.Name>
Tris(2-ethylhexyl) phosphate

>  <Formula>
C24H51O4P

>  <FW>
434.6331

>  <Monoisotopic Mass>
434.352496

$$$$

  ACD/Labs09181715072D

 20 21  0  0  0  0  0  0  0  0  1 V2000
    4.6105    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1526   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -2.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -1.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2083   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609   -4.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6662   -4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID6021450

>  <Preferred.Name>
C.I. Disperse Yellow 3

>  <Formula>
C15H15N3O2

>  <FW>
269.2985

>  <Monoisotopic Mass>
269.116427

$$$$

  ACD/Labs09181715072D

 14 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7021520

>  <Preferred.Name>
2-[2-(2-Butoxyethoxy)ethoxy]ethanol

>  <Formula>
C10H22O4

>  <FW>
206.2793

>  <Monoisotopic Mass>
206.151809

$$$$

  ACD/Labs09181715072D

 16 16  0  0  0  0  0  0  0  0  1 V2000
    6.6518   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -4.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -6.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7021780

>  <Preferred.Name>
Diethyl phthalate

>  <Formula>
C12H14O4

>  <FW>
222.2372

>  <Monoisotopic Mass>
222.089209

$$$$

  ACD/Labs09181715072D

 18 17  0  0  0  0  0  0  0  0  1 V2000
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    1.1608   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2342   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558   -3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6992   -1.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0208   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1643   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID2021866

>  <Preferred.Name>
Dibutyl hexanedioate

>  <Formula>
C14H26O4

>  <FW>
258.3538

>  <Monoisotopic Mass>
258.183109

$$$$

  ACD/Labs09181715072D

 13 12  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3021984

>  <Preferred.Name>
1-Dodecanamine

>  <Formula>
C12H27N

>  <FW>
185.3495

>  <Monoisotopic Mass>
185.214350

$$$$

  ACD/Labs09181715072D

 19 21  0  0  0  0  0  0  0  0  1 V2000
    5.3205   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9632   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -3.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961   -1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DTXSID>
DTXSID9022310

>  <Preferred.Name>
Daidzein

>  <Formula>
C15H10O4

>  <FW>
254.2375

>  <Monoisotopic Mass>
254.057909

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID3022409

>  <Preferred.Name>
4,4'-Sulfonyldiphenol

>  <Formula>
C12H10O4S

>  <FW>
250.2704

>  <Monoisotopic Mass>
250.029979

$$$$

  ACD/Labs09181715072D

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 16 17  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4022523

>  <Preferred.Name>
Heptylparaben

>  <Formula>
C14H20O3

>  <FW>
236.3068

>  <Monoisotopic Mass>
236.141244

$$$$

  ACD/Labs09181715072D

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 12 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4022527

>  <Preferred.Name>
Propylparaben

>  <Formula>
C10H12O3

>  <FW>
180.2005

>  <Monoisotopic Mass>
180.078644

$$$$

  ACD/Labs09181715072D

 11 11  0  0  0  0  0  0  0  0  1 V2000
    5.3194   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4022529

>  <Preferred.Name>
Methylparaben

>  <Formula>
C8H8O3

>  <FW>
152.1473

>  <Monoisotopic Mass>
152.047344

$$$$

  ACD/Labs09181715072D

 16 17  0  0  0  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID7023510

>  <Preferred.Name>
Primidone

>  <Formula>
C12H14N2O2

>  <FW>
218.2518

>  <Monoisotopic Mass>
218.105528

$$$$

  ACD/Labs09181715072D

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 11 24  1  1  0  0  0
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 12 22  1  6  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  6  0  0  0
M  END
>  <DTXSID>
DTXSID8024523

>  <Preferred.Name>
4-Androstene-3,17-dione

>  <Formula>
C19H26O2

>  <FW>
286.4085

>  <Monoisotopic Mass>
286.193280

$$$$

  ACD/Labs09181715072D

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 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID6024882

>  <Preferred.Name>
Cycloheximide

>  <Formula>
C15H23NO4

>  <FW>
281.3474

>  <Monoisotopic Mass>
281.162708

$$$$

  ACD/Labs09181715072D

 24 26  0  0  0  0  0  0  0  0  1 V2000
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    4.6505   -5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6624   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -8.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6473   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5025021

>  <Preferred.Name>
Dicyclohexyl phthalate

>  <Formula>
C20H26O4

>  <FW>
330.4180

>  <Monoisotopic Mass>
330.183109

$$$$

  ACD/Labs09181715072D

 19 20  0  0  0  0  0  0  0  0  1 V2000
    5.7600   -0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -2.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4560   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -2.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3679   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3679   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5199    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2159   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID4026214

>  <Preferred.Name>
Triclocarban

>  <Formula>
C13H9Cl3N2O

>  <FW>
315.5824

>  <Monoisotopic Mass>
313.978046

$$$$

  ACD/Labs09181715072D

 29 28  0  0  0  0  0  0  0  0  1 V2000
    5.8098   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -7.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714   -7.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4194   -7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7329   -7.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8635   -7.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -7.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -5.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1770   -8.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -11.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2118   -5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2118   -4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0638   -3.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0812   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9331   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3773   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3947   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3026697

>  <Preferred.Name>
Bis(2-ethylhexyl) nonanedioate

>  <Formula>
C25H48O4

>  <FW>
412.6462

>  <Monoisotopic Mass>
412.355260

$$$$

  ACD/Labs09181715072D

 15 14  0  0  0  0  0  0  0  0  1 V2000
    2.2936    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0951   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6973   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID1026906

>  <Preferred.Name>
N,N-Dimethyldodecan-1-amine

>  <Formula>
C14H31N

>  <FW>
213.4026

>  <Monoisotopic Mass>
213.245650

$$$$

  ACD/Labs09181715072D

 17 16  0  0  0  0  0  0  0  0  1 V2000
    1.1536   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0022   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3095   -0.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5984   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8691   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1580   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID2027412

>  <Preferred.Name>
3,6,9,12-Tetraoxahexadecan-1-ol

>  <Formula>
C12H26O5

>  <FW>
250.3318

>  <Monoisotopic Mass>
250.178024

$$$$

  ACD/Labs09181715072D

 26 27  0  0  0  0  0  0  0  0  1 V2000
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   12.6586   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3499   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -1.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5043   -2.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1216   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7029611

>  <Preferred.Name>
Triethylene glycol dibenzoate

>  <Formula>
C20H22O6

>  <FW>
358.3851

>  <Monoisotopic Mass>
358.141638

$$$$

  ACD/Labs09181715072D

 31 30  0  0  0  0  0  0  0  0  1 V2000
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  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3031860

>  <Preferred.Name>
PFDA

>  <Formula>
C10HF19O2

>  <FW>
514.0834

>  <Monoisotopic Mass>
513.967315

$$$$

  ACD/Labs09181715072D

 28 27  0  0  0  0  0  0  0  0  1 V2000
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  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <DTXSID>
DTXSID8031863

>  <Preferred.Name>
PFNA

>  <Formula>
C9HF17O2

>  <FW>
464.0759

>  <Monoisotopic Mass>
463.970509

$$$$

  ACD/Labs09181715072D

 25 24  0  0  0  0  0  0  0  0  1 V2000
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  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
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  8 25  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID8031865

>  <Preferred.Name>
PFOA

>  <Formula>
C8HF15O2

>  <FW>
414.0684

>  <Monoisotopic Mass>
413.973702

$$$$

  ACD/Labs09181715072D

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 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5032498

>  <Preferred.Name>
Triclosan

>  <Formula>
C12H7Cl3O2

>  <FW>
289.5418

>  <Monoisotopic Mass>
287.951163

$$$$

  ACD/Labs09181715072D

 32 33  0  0  0  0  0  0  0  0  1 V2000
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 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5034357

>  <Preferred.Name>
Lufenuron

>  <Formula>
C17H8Cl2F8N2O3

>  <FW>
511.1502

>  <Monoisotopic Mass>
509.978423

$$$$

  ACD/Labs09181715072D

 26 27  0  0  0  0  0  0  0  0  1 V2000
    4.4657   -2.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2777   -0.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3331   -6.4209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980   -0.9776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088   -2.3106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980   -3.6437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4034609

>  <Preferred.Name>
Fipronil

>  <Formula>
C12H4Cl2F6N4OS

>  <FW>
437.1478

>  <Monoisotopic Mass>
435.938705

$$$$

  ACD/Labs09181715072D

 22 21  0  0  0  0  0  0  0  0  1 V2000
    1.1324   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -2.6606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -3.3326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -2.6606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.6721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9047   -3.3326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -2.6606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID1037303

>  <Preferred.Name>
Perfluoroheptanoic acid

>  <Formula>
C7HF13O2

>  <FW>
364.0609

>  <Monoisotopic Mass>
363.976896

$$$$

  ACD/Labs09181715072D

 12 12  0  0  0  0  0  0  0  0  1 V2000
    5.7544   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -1.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -3.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5037494

>  <Preferred.Name>
Deethylatrazine

>  <Formula>
C6H10ClN5

>  <FW>
187.6301

>  <Monoisotopic Mass>
187.062473

$$$$

  ACD/Labs09181715072D

 23 22  0  0  0  0  0  0  0  0  1 V2000
    2.2560   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -1.9808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -3.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -2.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -3.2922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.6419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -2.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -3.2922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -0.6419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -0.6419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -1.3022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -3.2922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -2.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID7040150

>  <Preferred.Name>
PFHxS

>  <Formula>
C6HF13O3S

>  <FW>
400.1146

>  <Monoisotopic Mass>
399.943880

$$$$

  ACD/Labs09181715072D

 19 18  0  0  0  0  0  0  0  0  1 V2000
    5.3159   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -4.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3159   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3027   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -6.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID0040701

>  <Preferred.Name>
Triethyl citrate

>  <Formula>
C12H20O7

>  <FW>
276.2830

>  <Monoisotopic Mass>
276.120903

$$$$

  ACD/Labs09181715072D

 13 12  0  0  0  0  0  0  0  0  1 V2000
    5.7810   -1.1562    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -1.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3040728

>  <Preferred.Name>
Phosphoric acid, dibutyl ester

>  <Formula>
C8H19O4P

>  <FW>
210.2078

>  <Monoisotopic Mass>
210.102095

$$$$

  ACD/Labs09181715072D

 18 19  0  0  0  0  0  0  0  0  1 V2000
    5.7687   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -3.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -3.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID5041306

>  <Preferred.Name>
2,2',4,4'-Tetrahydroxybenzophenone

>  <Formula>
C13H10O5

>  <FW>
246.2155

>  <Monoisotopic Mass>
246.052823

$$$$

  ACD/Labs09181715072D

 19 18  0  0  0  0  0  0  0  0  1 V2000
   14.9197   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9197   -5.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9197   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0772   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -3.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4042090

>  <Preferred.Name>
Lauryldiethanolamine

>  <Formula>
C16H35NO2

>  <FW>
273.4546

>  <Monoisotopic Mass>
273.266779

$$$$

  ACD/Labs09181715072D

 20 20  0  0  1  0  0  0  0  0  1 V2000
    3.9900   -4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -5.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -6.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -5.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -6.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -3.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9883   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID6042234

>  <Preferred.Name>
Octyl beta-D-glucopyranoside

>  <Formula>
C14H28O6

>  <FW>
292.3685

>  <Monoisotopic Mass>
292.188589

$$$$

  ACD/Labs09181715072D

 25 24  0  0  0  0  0  0  0  0  1 V2000
    4.6189   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -3.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8705   -3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8567   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7054   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470   -4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7609   -5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181  -10.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139   -8.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   -7.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4458  -11.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -1.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5042243

>  <Preferred.Name>
Oleyl sarcosine

>  <Formula>
C21H39NO3

>  <FW>
353.5393

>  <Monoisotopic Mass>
353.292994

$$$$

  ACD/Labs09181715072D

 15 16  0  0  0  0  0  0  0  0  1 V2000
    0.6550   -2.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7042356

>  <Preferred.Name>
2-(3-Phenylpropyl)pyridine

>  <Formula>
C14H15N

>  <FW>
197.2756

>  <Monoisotopic Mass>
197.120449

$$$$

  ACD/Labs09181715072D

 30 35  0  0  1  0  0  0  0  0  1 V2000
   10.3387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6005   -6.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228  -10.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -9.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -8.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -6.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -6.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3159   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327   -5.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -9.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -9.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -8.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -6.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426   -3.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -8.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3119   -5.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609   -3.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906   -3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  2 16  1  0  0  0  0
 17  3  1  1  0  0  0
 26  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
 21  6  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
 20  8  1  1  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 23 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 22  2  0  0  0  0
 16 27  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 28  1  1  0  0  0
 27 30  1  1  0  0  0
M  END
>  <DTXSID>
DTXSID6043709

>  <Preferred.Name>
Cyclopamine

>  <Formula>
C27H41NO2

>  <FW>
411.6199

>  <Monoisotopic Mass>
411.313730

$$$$

  ACD/Labs09181715072D

 24 25  0  0  0  0  0  0  0  0  1 V2000
    4.2035   -2.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -4.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -4.6054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.6828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -0.9667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617   -2.3027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -3.6387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -4.8335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  3  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID0043719

>  <Preferred.Name>
Fipronil-desulfinyl

>  <Formula>
C12H4Cl2F6N4

>  <FW>
389.0834

>  <Monoisotopic Mass>
387.971721

$$$$

  ACD/Labs09181715072D

 23 25  0  0  0  0  0  0  0  0  2 V2000
    2.6569   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -5.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -3.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -6.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397   -1.1609    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9695    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9682   -1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
>  <DTXSID>
DTXSID3044544

>  <Preferred.Name>
3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

>  <Formula>
C17H12N2O4

>  <FW>
308.2882

>  <Monoisotopic Mass>
308.079707

$$$$

  ACD/Labs09181715072D

 13 13  0  0  0  0  0  0  0  0  1 V2000
    2.0176   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.1057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -0.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -1.1057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -5.6994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -5.6994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID2045072

>  <Preferred.Name>
2,4,5-Trichlorobenzenesulfonic acid

>  <Formula>
C6H3Cl3O3S

>  <FW>
261.5102

>  <Monoisotopic Mass>
259.886847

$$$$

  ACD/Labs09181715072D

 34 33  0  0  0  0  0  0  0  0  1 V2000
    0.6576   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2932   -1.3305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID8047553

>  <Preferred.Name>
Perfluoroundecanoic acid

>  <Formula>
C11HF21O2

>  <FW>
564.0909

>  <Monoisotopic Mass>
563.964121

$$$$

  ACD/Labs09181715072D

 17 18  0  0  0  0  0  0  0  0  1 V2000
    4.7631   -1.1669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -2.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  6 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID1048207

>  <Preferred.Name>
Diphenyl phosphate

>  <Formula>
C12H11O4P

>  <FW>
250.1871

>  <Monoisotopic Mass>
250.039495

$$$$

  ACD/Labs09181715072D

 13 12  0  0  0  0  0  0  0  0  1 V2000
    1.3293   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -5.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -5.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -3.9939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.3293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -2.6586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4059916

>  <Preferred.Name>
Heptafluorobutyric acid

>  <Formula>
C4HF7O2

>  <FW>
214.0384

>  <Monoisotopic Mass>
213.986477

$$$$

  ACD/Labs09181715072D

 16 15  0  0  0  0  0  0  0  0  1 V2000
    0.1755   -7.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -5.3150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -3.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -2.6612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.3306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID6062599

>  <Preferred.Name>
Perfluorovaleric acid

>  <Formula>
C5HF9O2

>  <FW>
264.0459

>  <Monoisotopic Mass>
263.983283

$$$$

  ACD/Labs09181715072D

 59 58  0  0  0  0  0  0  0  0  1 V2000
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   20.0688   -3.3172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956   -5.6115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2298   -2.6537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5566   -4.9481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -6.6343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -8.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078   -3.9806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2346   -6.3026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083   -5.3074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352   -7.6294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3631   -1.9903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6900   -4.2847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7744   -4.6440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8185    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1580   -6.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -4.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8932   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5712   -5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0266   -3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164   -8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1876   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2768   -6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1158   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5271   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610  -10.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4819   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  2  0  0  0  0
  2 40  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
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  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 47  1  0  0  0  0
 18 49  1  0  0  0  0
 19 49  1  0  0  0  0
 20 48  1  0  0  0  0
 21 48  1  0  0  0  0
 22 51  1  0  0  0  0
 23 51  1  0  0  0  0
 24 50  1  0  0  0  0
 25 50  1  0  0  0  0
 26 54  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 55  1  0  0  0  0
 30 58  1  0  0  0  0
 31 58  1  0  0  0  0
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 33 59  1  0  0  0  0
 34 59  1  0  0  0  0
 35 59  1  0  0  0  0
 36 56  1  0  0  0  0
 37 57  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 47 50  1  0  0  0  0
 48 53  1  0  0  0  0
 49 52  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 57  1  0  0  0  0
 53 56  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID90218051

>  <Preferred.Name>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate

>  <Formula>
C20H9F34O4P

>  <FW>
990.2025

>  <Monoisotopic Mass>
989.969554

$$$$

  ACD/Labs09181715072D

 47 46  0  0  0  0  0  0  0  0  2 V2000
    0.4917  -10.5623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057  -10.0706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769   -2.6618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1393   -4.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8005   -5.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781   -3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -5.4592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2921   -4.1367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617   -7.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9533   -5.2896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6476   -6.6120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252   -4.3063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6309   -2.9839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3088   -7.7649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6145   -6.4425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8010   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2927   -7.5953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870   -8.9177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9539   -8.7482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 24 43  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 35 40  1  0  0  0  0
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 38 42  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <DTXSID>
DTXSID70873425

>  <Preferred.Name>
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

>  <Formula>
C16H8F26O4P-

>  <FW>
789.1651

>  <Monoisotopic Mass>
788.975052

$$$$

  ACD/Labs09181715072D

 65 64  0  0  0  0  0  0  0  0  1 V2000
    2.9729   -0.6607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.9729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -1.3513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -3.6336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -2.3123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0566  -12.3121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9155  -11.6515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7443  -10.9608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1977  -12.9728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.5491  -10.6605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9787   -7.6275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3000   -5.3453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516   -7.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0148   -5.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9245   -7.9879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6032  -10.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4050   -9.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025   -6.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614   -5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902   -6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   -5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779   -5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -6.9669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9098   -4.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -6.3062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   -3.9939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -5.6456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975   -3.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -2.6726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -4.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -5.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0656   -8.6785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.2368   -9.3392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3779   -9.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0295  -12.4923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 60  1  0  0  0  0
 11 60  1  0  0  0  0
 12 60  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 64  1  0  0  0  0
 20 44  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  1  0  0  0  0
 22 61  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 61  1  0  0  0  0
 44 62  1  0  0  0  0
 45 46  1  0  0  0  0
 45 61  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 55 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID60873414

>  <Preferred.Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl hydrogen phosphate

>  <Formula>
C22H9F38O4P

>  <FW>
1090.2175

>  <Monoisotopic Mass>
1089.963166

$$$$

  ACD/Labs09181715072D

 25 26  0  0  0  0  0  0  0  0  1 V2000
    1.4415   -6.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -5.4610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -8.1020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -6.9130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -6.6395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -6.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -3.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -5.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -3.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -4.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -1.1680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -5.1453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276   -2.3043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -0.4945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  3  0  0  0  0
 17 21  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID50869644

>  <Preferred.Name>
Fipronil sulfide

>  <Formula>
C12H4Cl2F6N4S

>  <FW>
421.1484

>  <Monoisotopic Mass>
419.943791

$$$$

  ACD/Labs09181715072D

 27 28  0  0  0  0  0  0  0  0  1 V2000
    1.1739   -5.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -1.8112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.0348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -4.1032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -2.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -3.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250   -3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -6.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250   -5.1765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7878   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -0.9168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -7.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -7.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   -0.5590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667   -2.3255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID60873419

>  <Preferred.Name>
Fipronil amide

>  <Formula>
C12H6Cl2F6N4O2S

>  <FW>
455.1631

>  <Monoisotopic Mass>
453.949270

$$$$

  ACD/Labs09181715072D

 25 24  0  0  0  0  0  0  0  0  2 V2000
    0.0000   -5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -3.6267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -4.2944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -1.9918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -2.9589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -0.6563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -4.9622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -2.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -3.3158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -5.6184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -3.9836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -6.2862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5132   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0296   -2.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619   -1.1513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  1  23  -1
M  END
>  <DTXSID>
DTXSID40873417

>  <Preferred.Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonate

>  <Formula>
C8H4F13O3S-

>  <FW>
427.1604

>  <Monoisotopic Mass>
426.967904

$$$$

  ACD/Labs09181715072D

 31 30  0  0  0  0  0  0  0  0  2 V2000
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    1.6497   -6.6748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.1620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -7.3347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -9.6442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -8.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -7.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254   -3.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -5.6469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -3.3374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -6.2941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -4.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1140   -4.6698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9592   -5.3297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789   -7.6392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -6.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -8.3118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898   -0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2075   -2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5350   -1.1548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  9 15  1  0  0  0  0
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 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 31  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1  29  -1
M  END
>  <DTXSID>
DTXSID80873416

>  <Preferred.Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecane-1-sulfonate

>  <Formula>
C10H4F17O3S-

>  <FW>
527.1754

>  <Monoisotopic Mass>
526.961517

$$$$

  ACD/Labs09181715072D

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    5.4496  -12.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -7.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  6  0  0  0
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 24 27  1  0  0  0  0
 24 38  1  6  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  1  0  0  0
 32 34  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID00873418

>  <Preferred.Name>
Taurodesoxycholic acid

>  <Formula>
C26H45NO6S

>  <FW>
499.7036

>  <Monoisotopic Mass>
499.296758

$$$$

  ACD/Labs09181715072D

 35 34  0  0  0  0  0  0  0  0  2 V2000
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    9.4981   -2.6339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   -2.6339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3395   -0.0160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5048   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
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  9 23  1  0  0  0  0
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 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  CHG  1  17  -1
M  END
>  <DTXSID>
DTXSID00873014

>  <Preferred.Name>
Perfluorodecanesulfonate

>  <Formula>
C10F21O3S-

>  <FW>
599.1372

>  <Monoisotopic Mass>
598.923830

$$$$

  ACD/Labs09181715072D

 19 18  0  0  0  0  0  0  0  0  1 V2000
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  4 14  1  0  0  0  0
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  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3031862

>  <Preferred.Name>
PFHxA

>  <Formula>
C6HF11O2

>  <FW>
314.0534

>  <Monoisotopic Mass>
313.980089

$$$$

  ACD/Labs09181715072D

 14 15  0  0  0  0  0  0  0  0  1 V2000
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    1.3309   -4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID0020232

>  <Preferred.Name>
Caffeine

>  <Formula>
C8H10N4O2

>  <FW>
194.1906

>  <Monoisotopic Mass>
194.080376

$$$$

  ACD/Labs09181715072D

 24 25  0  0  0  0  0  0  0  0  1 V2000
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    9.3062   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9733   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5032573

>  <Preferred.Name>
Pyridaben

>  <Formula>
C19H25ClN2OS

>  <FW>
364.9326

>  <Monoisotopic Mass>
364.137611

$$$$

  ACD/Labs09181715072D

  7  7  0  0  0  0  0  0  0  0  1 V2000
    2.1116   -3.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID4020820

>  <Preferred.Name>
Methimazole

>  <Formula>
C4H6N2S

>  <FW>
114.1688

>  <Monoisotopic Mass>
114.025168

$$$$

  ACD/Labs09181715072D

 14 13  0  0  0  0  0  0  0  0  1 V2000
    3.9923   -3.9923    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -5.3258    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3027403

>  <Preferred.Name>
Tributyltin chloride

>  <Formula>
C12H27ClSn

>  <FW>
325.5058

>  <Monoisotopic Mass>
326.082328

$$$$

  ACD/Labs09181715072D

 20 21  0  0  0  0  0  0  0  0  2 V2000
    2.3024   -1.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579  -11.9780    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -5.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -5.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -7.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -9.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -9.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024  -11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579  -13.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 18  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 15  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  CHG  1   2   1
M  END
>  <DTXSID>
DTXSID50276253

>  <Preferred.Name>
Pyridinium, 4-[2-[4-(diethylamino)phenyl]ethenyl]-1-methyl-

>  <Formula>
C18H23N2+

>  <FW>
267.3881

>  <Monoisotopic Mass>
267.185575

$$$$

  ACD/Labs09181715072D

 23 24  0  0  0  0  0  0  0  0  1 V2000
    6.6449   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -6.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -3.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -4.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.4592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -0.0299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.4068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -0.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -0.6286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7037717

>  <Preferred.Name>
Bisphenol AF

>  <Formula>
C15H10F6O2

>  <FW>
336.2291

>  <Monoisotopic Mass>
336.058499

$$$$

  ACD/Labs09181715072D

 16 17  0  0  0  0  0  0  0  0  1 V2000
    1.1509   -3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560   -3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068   -3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3047891

>  <Preferred.Name>
Bisphenol E

>  <Formula>
C14H14O2

>  <FW>
214.2598

>  <Monoisotopic Mass>
214.099380

$$$$

  ACD/Labs09181715072D

 20 21  0  0  0  0  0  0  0  0  1 V2000
    6.0553   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246   -4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID3020465

>  <Preferred.Name>
Diethylstilbestrol

>  <Formula>
C18H20O2

>  <FW>
268.3502

>  <Monoisotopic Mass>
268.146330

$$$$

  ACD/Labs09181715072D

 19 20  0  0  0  0  0  0  0  0  1 V2000
    3.4613   -4.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -2.6790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -6.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -6.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DTXSID>
DTXSID6022923

>  <Preferred.Name>
Diclofenac

>  <Formula>
C14H11Cl2NO2

>  <FW>
296.1486

>  <Monoisotopic Mass>
295.016684

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID9022813

>  <Preferred.Name>
Chlorzoxazone

>  <Formula>
C7H4ClNO2

>  <FW>
169.5652

>  <Monoisotopic Mass>
168.993056

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID1021116

>  <Preferred.Name>
Phenacetin

>  <Formula>
C10H13NO2

>  <FW>
179.2157

>  <Monoisotopic Mass>
179.094629

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID3022908

>  <Preferred.Name>
Dextromethorphan

>  <Formula>
C18H25NO

>  <FW>
271.3972

>  <Monoisotopic Mass>
271.193614

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID2023642

>  <Preferred.Name>
Terfenadine

>  <Formula>
C32H41NO2

>  <FW>
471.6734

>  <Monoisotopic Mass>
471.313730

$$$$

  ACD/Labs09181715072D

 11 11  0  0  0  0  0  0  0  0  1 V2000
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M  END
>  <DTXSID>
DTXSID2020006

>  <Preferred.Name>
Acetaminophen

>  <Formula>
C8H9NO2

>  <FW>
151.1626

>  <Monoisotopic Mass>
151.063329

$$$$

  ACD/Labs09181715072D

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M  END
>  <DTXSID>
DTXSID3023213

>  <Preferred.Name>
Levorphanol

>  <Formula>
C17H23NO

>  <FW>
257.3706

>  <Monoisotopic Mass>
257.177964

$$$$

  ACD/Labs09181715072D

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DTXSID>
NO_MATCH

>  <Preferred.Name>
-

$$$$

  ACD/Labs09181715072D

 16 17  0  0  0  0  0  0  0  0  1 V2000
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    4.7231   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6522   -3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID9020249

>  <Preferred.Name>
Carbofuran

>  <Formula>
C12H15NO3

>  <FW>
221.2524

>  <Monoisotopic Mass>
221.105193

$$$$

  ACD/Labs09181715072D

 14 13  0  0  0  0  0  0  0  0  1 V2000
    3.9465   -2.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -3.9895    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.9895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5021411

>  <Preferred.Name>
Tris(2-chloroethyl) phosphate

>  <Formula>
C6H12Cl3O4P

>  <FW>
285.4898

>  <Monoisotopic Mass>
283.953878

$$$$

  ACD/Labs09181715072D

 21 23  0  0  0  0  0  0  0  0  1 V2000
   10.8609   -5.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9361   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6434   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9801   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6578   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID3021805

>  <Preferred.Name>
Piperine

>  <Formula>
C17H19NO3

>  <FW>
285.3377

>  <Monoisotopic Mass>
285.136493

$$$$

  ACD/Labs09181715072D

 25 28  0  0  1  0  0  0  0  0  1 V2000
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    6.8864   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4432   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -4.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1477   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -6.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3885   -3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9307   -1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  6  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID6022474

>  <Preferred.Name>
Corticosterone

>  <Formula>
C21H30O4

>  <FW>
346.4605

>  <Monoisotopic Mass>
346.214409

$$$$

  ACD/Labs09181715072D

 22 24  0  0  0  0  0  0  0  0  1 V2000
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    0.0000   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0563   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1157   -4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -4.8676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1217   -6.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -5.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -5.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID2023567

>  <Preferred.Name>
Rofecoxib

>  <Formula>
C17H14O4S

>  <FW>
314.3557

>  <Monoisotopic Mass>
314.061279

$$$$

  ACD/Labs09181715072D

 20 19  0  0  0  0  0  0  0  0  1 V2000
    5.3180   -3.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -3.9865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2908   -3.9865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9865    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -1.9933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID9026261

>  <Preferred.Name>
Tris(1,3-dichloro-2-propyl) phosphate

>  <Formula>
C9H15Cl6O4P

>  <FW>
430.9048

>  <Monoisotopic Mass>
427.883911

$$$$

  ACD/Labs09181715072D

 17 16  0  0  0  0  0  0  0  0  1 V2000
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    3.4527   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID5030030

>  <Preferred.Name>
1-Perfluorobutanesulfonic acid

>  <Formula>
C4HF9O3S

>  <FW>
300.0996

>  <Monoisotopic Mass>
299.950268

$$$$

  ACD/Labs09181715072D

 10 11  0  0  0  0  0  0  0  0  1 V2000
    4.3509   -2.3321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -3.3981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID5032523

>  <Preferred.Name>
1,2-Benzisothiazolin-3-one

>  <Formula>
C7H5NOS

>  <FW>
151.1857

>  <Monoisotopic Mass>
151.009184

$$$$

  ACD/Labs09181715072D

 29 28  0  0  0  0  0  0  0  0  1 V2000
    2.2650   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -2.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4148   -3.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.6554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5646   -2.6445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -3.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8641    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -2.6445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -3.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138   -0.6554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -0.6554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976   -1.3107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134   -3.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976   -2.6445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID3038939

>  <Preferred.Name>
PFOSA

>  <Formula>
C8H2F17NO2S

>  <FW>
499.1448

>  <Monoisotopic Mass>
498.953478

$$$$

  ACD/Labs09181715072D

 19 18  0  0  0  0  0  0  0  0  1 V2000
    2.3094   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -5.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2376   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9962   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID7042011

>  <Preferred.Name>
N-Dodecanoyl-N-methylglycine

>  <Formula>
C15H29NO3

>  <FW>
271.3957

>  <Monoisotopic Mass>
271.214744

$$$$

  ACD/Labs09181715072D

 21 20  0  0  0  0  0  0  0  0  1 V2000
   14.9803   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1422   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6772   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3741   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3041   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4452   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6071   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4452   -3.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7483   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID0042454

>  <Preferred.Name>
Tetradecanoic acid, 2,3-dihydroxypropyl ester

>  <Formula>
C17H34O4

>  <FW>
302.4495

>  <Monoisotopic Mass>
302.245710

$$$$

  ACD/Labs09181715072D

 16 17  0  0  1  0  0  0  0  0  1 V2000
    3.4592   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID8047050

>  <Preferred.Name>
Nootkatone

>  <Formula>
C15H22O

>  <FW>
218.3346

>  <Monoisotopic Mass>
218.167065

$$$$

  ACD/Labs09181715072D

 27 28  0  0  0  0  0  0  0  0  1 V2000
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    4.3797   -7.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -7.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -7.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -9.7857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357  -10.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740  -10.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983  -11.9337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481  -11.6354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373  -10.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -5.3224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.3366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.3366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -5.3224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID6074750

>  <Preferred.Name>
Fipronil Sulfone

>  <Formula>
C12H4Cl2F6N4O2S

>  <FW>
453.1472

>  <Monoisotopic Mass>
451.933620

$$$$

  ACD/Labs09181715072D

 41 40  0  0  0  0  0  0  0  0  2 V2000
    5.5809   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5615   -4.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9004   -3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084   -5.4579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146   -4.1203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991   -7.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3757   -5.2734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0695   -6.6110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473   -4.3048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535   -2.9673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5602   -8.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7460   -7.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0522   -6.4265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2213   -9.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7133   -7.5796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071   -8.9018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682  -10.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3744   -8.7326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8824  -10.5468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -4.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -6.4726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -6.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -7.1337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -4.8429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -5.5040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -7.8102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -8.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -6.1651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -1.3376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  2  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  1   2  -1
M  END
>  <DTXSID>
DTXSID00873413

>  <Preferred.Name>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate

>  <Formula>
C14H8F22O4P-

>  <FW>
689.1501

>  <Monoisotopic Mass>
688.981439

$$$$

  ACD/Labs09181715072D

 53 52  0  0  0  0  0  0  0  0  1 V2000
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   23.5923  -10.2851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -2.2856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -2.9713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -0.6603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9128   -7.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4241   -9.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2526   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6340   -6.2727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152   -5.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946   -3.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196   -5.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4624   -5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1514   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9799   -3.9871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6306   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481   -4.6474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8021   -6.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8117   -3.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912   -5.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7734   -7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2909   -5.3076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9449   -7.6186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8405   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9416   -7.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1131   -8.2789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4591   -5.9933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6019   -6.6536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2813   -8.9392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   -8.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3867   -5.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   -5.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -5.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -4.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -2.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -4.2918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -1.9808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -1.3206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -3.6315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5549   -4.4696    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7701   -7.3139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3954   -9.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 50  1  0  0  0  0
  6 50  1  0  0  0  0
  7 50  1  0  0  0  0
  8 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  1  0  0  0  0
 10 53  1  0  0  0  0
 11 14  1  0  0  0  0
 12 51  2  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 51  1  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 51  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID20873415

>  <Preferred.Name>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen phosphate

>  <Formula>
C18H9F30O4P

>  <FW>
890.1875

>  <Monoisotopic Mass>
889.975941

$$$$

  ACD/Labs09181715072D

 11 11  0  0  0  0  0  0  0  0  1 V2000
    2.3019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -3.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID5021209

>  <Preferred.Name>
6-Propyl-2-thiouracil

>  <Formula>
C7H10N2OS

>  <FW>
170.2321

>  <Monoisotopic Mass>
170.051383

$$$$

  ACD/Labs09181715072D

 15 16  0  0  0  0  0  0  0  0  1 V2000
    3.4559   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID4022446

>  <Preferred.Name>
2,2'-Bisphenol F

>  <Formula>
C13H12O2

>  <FW>
200.2332

>  <Monoisotopic Mass>
200.083730

$$$$

  ACD/Labs09181715072D

 12 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7214   -0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DTXSID>
DTXSID50169919

>  <Preferred.Name>
6-Hydroxychlorzoxazone

>  <Formula>
C7H4ClNO3

>  <FW>
185.5646

>  <Monoisotopic Mass>
184.987971

$$$$

  ACD/Labs09181715072D

 20 21  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -5.9861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -5.9861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -9.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -4.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -5.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -4.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -7.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -7.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -8.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DTXSID>
DTXSID40214326

>  <Preferred.Name>
4'-Hydroxydiclofenac

>  <Formula>
C14H11Cl2NO3

>  <FW>
312.1480

>  <Monoisotopic Mass>
311.011599

$$$$
