13744
  -INDIGO-02281413432D

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 10 37  1  0  0  0  0
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M  END
> <CERAPP_ID>
13744

> <CASRN>
474-86-2

> <Name>
Equilin

> <Canonical>
CC12CCC3c4ccc(O)cc4CC=C3C1CCC2=O

> <InChI Code>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3

> <InChI Key>
WKRLQDKEXYKHJB-UHFFFAOYSA-N

> <Agonist>
0.983

> <Antagonist>
0.0

> <Binding>
0.983

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.00158552945595075

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.00158552945595075

$$$$
10016
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10016

> <CASRN>
50-27-1

> <Name>
Estriol

> <Canonical>
CC12CCC3C(CCc4cc(O)ccc43)C1CC(O)C2O

> <InChI Code>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3

> <InChI Key>
PROQIPRRNZUXQM-UHFFFAOYSA-N

> <Agonist>
0.942

> <Antagonist>
0.0

> <Binding>
0.942

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.00676837299281969

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.00676837299281969

$$$$
10979
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10979

> <CASRN>
84-16-2

> <Name>
meso-Hexestrol

> <Canonical>
CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3

> <InChI Key>
PBBGSZCBWVPOOL-UHFFFAOYSA-N

> <Agonist>
0.879

> <Antagonist>
0.0

> <Binding>
0.879

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.0195161166543873

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.0195161166543873

$$$$
10555
  -INDIGO-02281413432D

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   -1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.1856    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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 18  1  1  0  0  0  0
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 23 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 23  4  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 20  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 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
 47  1  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <CERAPP_ID>
10555

> <CASRN>
72-33-3

> <Name>
Mestranol

> <Canonical>
CC12CCC3C(CCc4cc(ccc43)OC)C1CCC2(O)C#C

> <InChI Code>
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3

> <InChI Key>
IMSSROKUHAOUJS-UHFFFAOYSA-N

> <Agonist>
0.858

> <Antagonist>
0.0

> <Binding>
0.858

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.0276412081183082

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.0276412081183082

$$$$
10017
  -INDIGO-02281413432D

 44 47  0  0  0  0  0  0  0  0999 V2000
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    0.9406   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 21  4  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 18  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 32 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42  1  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <CERAPP_ID>
10017

> <CASRN>
50-28-2

> <Name>
17beta-Estradiol

> <Canonical>
CC12CCC3C(CCc4cc(O)ccc43)C1CCC2O

> <InChI Code>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3

> <InChI Key>
VOXZDWNPVJITMN-UHFFFAOYSA-N

> <Agonist>
0.792

> <Antagonist>
0.0

> <Binding>
0.792

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.0585131042045311

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.0585131042045311

$$$$
10202
  -INDIGO-02281413432D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10202

> <CASRN>
56-53-1

> <Name>
Diethylstilbestrol

> <Canonical>
CCC(c1ccc(O)cc1)=C(CC)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

> <InChI Key>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

> <Agonist>
0.79

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0.0

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0.79

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1

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1

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0.0600848905953359

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100000.0

> <Binding (AC50)>
0.0600848905953359

$$$$
10121
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10121

> <CASRN>
53-16-7

> <Name>
Estrone

> <Canonical>
CC12CCC3C(CCc4cc(O)ccc43)C1CCC2=O

> <InChI Code>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3

> <InChI Key>
DNXHEGUUPJUMQT-UHFFFAOYSA-N

> <Agonist>
0.74

> <Antagonist>
0.0

> <Binding>
0.74

> <Agonist_Class>
1

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0

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1

> <Agonist (AC50)>
0.0993795503654563

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.0993795503654563

$$$$
10249
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10249

> <CASRN>
57-63-6

> <Name>
17alpha-Ethinylestradiol

> <Canonical>
CC12CCC3C(CCc4cc(O)ccc43)C1CCC2(O)C#C

> <InChI Code>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3

> <InChI Key>
BFPYWIDHMRZLRN-UHFFFAOYSA-N

> <Agonist>
0.727

> <Antagonist>
0.0

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0.727

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1

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1

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0.118157538907981

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> <Binding (AC50)>
0.118157538907981

$$$$
20229
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M  END
> <CERAPP_ID>
20229

> <CASRN>
17924-92-4

> <Name>
Zearalenone

> <Canonical>
CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1

> <InChI Code>
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+

> <InChI Key>
MBMQEIFVQACCCH-XVNBXDOJSA-N

> <Agonist>
0.723

> <Antagonist>
0.0

> <Binding>
0.723

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.12410570293992701

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.12410570293992701

$$$$
15909
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15909

> <CASRN>
1478-61-1

> <Name>
Bisphenol AF

> <Canonical>
Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F

> <InChI Code>
InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

> <InChI Key>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

> <Agonist>
0.684

> <Antagonist>
0.00363

> <Binding>
0.684

> <Agonist_Class>
1

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0

> <Binding_Class>
1

> <Agonist (AC50)>
0.18210030225140503

> <Antagonist (AC50)>
4406.13749181205

> <Binding (AC50)>
0.18210030225140503

$$$$
13660
  -INDIGO-02281413432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13660

> <CASRN>
446-72-0

> <Name>
Genistein

> <Canonical>
Oc1cc(O)cc2OC=C(C(=O)c12)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <InChI Key>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <Agonist>
0.574

> <Antagonist>
0.0

> <Binding>
0.574

> <Agonist_Class>
1

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0

> <Binding_Class>
1

> <Agonist (AC50)>
0.544837543719774

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.544837543719774

$$$$
10719
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10719

> <CASRN>
77-40-7

> <Name>
Bisphenol B

> <Canonical>
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

> <InChI Key>
HTVITOHKHWFJKO-UHFFFAOYSA-N

> <Agonist>
0.548

> <Antagonist>
0.0036

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0.548

> <Agonist_Class>
1

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0

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1

> <Agonist (AC50)>
0.729989278842418

> <Antagonist (AC50)>
4428.1181768551

> <Binding (AC50)>
0.729989278842418

$$$$
10289
  -INDIGO-02281413432D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10289

> <CASRN>
58-72-0

> <Name>
Triphenylethylene

> <Canonical>
C(=C(c1ccccc1)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H

> <InChI Key>
MKYQPGPNVYRMHI-UHFFFAOYSA-N

> <Agonist>
0.543

> <Antagonist>
0.0

> <Binding>
0.543

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.765595381750619

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.765595381750619

$$$$
10129
  -INDIGO-02281413432D

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 44  1  1  0  0  0  0
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 40 46  1  0  0  0  0
 40 47  1  0  0  0  0
 26 48  1  0  0  0  0
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M  END
> <CERAPP_ID>
10129

> <CASRN>
53-43-0

> <Name>
Dehydroepiandrosterone

> <Canonical>
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O

> <InChI Code>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3

> <InChI Key>
FMGSKLZLMKYGDP-UHFFFAOYSA-N

> <Agonist>
0.54

> <Antagonist>
0.0

> <Binding>
0.54

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.786959043495539

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.786959043495539

$$$$
13829
  -INDIGO-02281413432D

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 17  4  4  0  0  0  0
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 19 20  1  0  0  0  0
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 31  1  1  0  0  0  0
 31 22  4  0  0  0  0
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 23 33  1  0  0  0  0
M  END
> <CERAPP_ID>
13829

> <CASRN>
491-80-5

> <Name>
Biochanin A

> <Canonical>
COc1ccc(cc1)C1=COc2cc(O)cc(O)c2C1=O

> <InChI Code>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

> <InChI Key>
WUADCCWRTIWANL-UHFFFAOYSA-N

> <Agonist>
0.523

> <Antagonist>
0.0

> <Binding>
0.523

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
0.9080197933834231

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
0.9080197933834231

$$$$
11851
  -INDIGO-02281413432D

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 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48  1  4  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <CERAPP_ID>
11851

> <CASRN>
104-43-8

> <Name>
4-Dodecylphenol

> <Canonical>
CCCCCCCCCCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3

> <InChI Key>
KJWMCPYEODZESQ-UHFFFAOYSA-N

> <Agonist>
0.479

> <Antagonist>
0.0

> <Binding>
0.479

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1.44224725740722

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1.44224725740722

$$$$
21183
  -INDIGO-02281413432D

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  1 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <CERAPP_ID>
21183

> <CASRN>
27193-86-8

> <Name>
Dodecylphenol

> <Canonical>
CCCCCCCCCCCCc1ccccc1O

> <InChI Code>
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3

> <InChI Key>
CYEJMVLDXAUOPN-UHFFFAOYSA-N

> <Agonist>
0.471

> <Antagonist>
0.0

> <Binding>
0.471

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1.55606846325929

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1.55606846325929

$$$$
10862
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10862

> <CASRN>
80-05-7

> <Name>
Bisphenol A

> <Canonical>
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <InChI Key>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <Agonist>
0.458

> <Antagonist>
0.0

> <Binding>
0.458

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1.74102792276891

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1.74102792276891

$$$$
10883
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
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    4.0000   -1.3856    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  4  4  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 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
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
10883

> <CASRN>
80-46-6

> <Name>
4-(2-Methylbutan-2-yl)phenol

> <Canonical>
CC(C)(CC)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

> <InChI Key>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

> <Agonist>
0.456

> <Antagonist>
0.0

> <Binding>
0.456

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1.76948322423193

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1.76948322423193

$$$$
12893
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  1  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
 14 26  2  0  0  0  0
M  END
> <CERAPP_ID>
12893

> <CASRN>
131-56-6

> <Name>
2,4-Dihydroxybenzophenone

> <Canonical>
Oc1cc(O)c(cc1)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

> <InChI Key>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

> <Agonist>
0.45

> <Antagonist>
0.0

> <Binding>
0.45

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1.8548491286209798

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1.8548491286209798

$$$$
16999
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  6  4  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 18  4  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
M  END
> <CERAPP_ID>
16999

> <CASRN>
2971-36-0

> <Name>
HPTE

> <Canonical>
Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

> <InChI Key>
IUGDILGOLSSKNE-UHFFFAOYSA-N

> <Agonist>
0.45

> <Antagonist>
0.058

> <Binding>
0.45

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1.8548491286209798

> <Antagonist (AC50)>
190.48368924812

> <Binding (AC50)>
1.8548491286209798

$$$$
10492
  -INDIGO-02281413432D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10492

> <CASRN>
68-22-4

> <Name>
Norethindrone

> <Canonical>
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C

> <InChI Code>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3

> <InChI Key>
VIKNJXKGJWUCNN-UHFFFAOYSA-N

> <Agonist>
0.446

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0.0

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$$$$
13993
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13993

> <CASRN>
520-36-5

> <Name>
Apigenin

> <Canonical>
Oc1cc(O)cc2OC(=CC(=O)c12)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <InChI Key>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <Agonist>
0.433

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0.0102

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0.433

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1

> <Agonist (AC50)>
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> <Antagonist (AC50)>
1493.91144242205

> <Binding (AC50)>
2.22153179217409

$$$$
17868
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17868

> <CASRN>
5153-25-3

> <Name>
2-Ethylhexylparaben

> <Canonical>
CCCCC(COC(=O)c1ccc(O)cc1)CC

> <InChI Code>
InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3

> <InChI Key>
VTIMKVIDORQQFA-UHFFFAOYSA-N

> <Agonist>
0.414

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0.0049

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0.414

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$$$$
13804
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13804

> <CASRN>
486-66-8

> <Name>
Daidzein

> <Canonical>
Oc1ccc(cc1)C1=COc2cc(O)ccc2C1=O

> <InChI Code>
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> <InChI Key>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

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0.407

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0.407

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24945
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 31 32  2  0  0  0  0
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M  END
> <CERAPP_ID>
24945

> <CASRN>
105624-86-0

> <Name>
5HPP-33

> <Canonical>
CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(O)ccc2C1=O

> <InChI Code>
InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3

> <InChI Key>
LAKWINYVWJPHQW-UHFFFAOYSA-N

> <Agonist>
0.396

> <Antagonist>
0.0

> <Binding>
0.396

> <Agonist_Class>
1

> <Antagonist_Class>
0

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1

> <Agonist (AC50)>
3.42728471907669

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3.42728471907669

$$$$
18183
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
18183

> <CASRN>
6088-51-3

> <Name>
6-Hydroxy-2-naphthyl disulfide

> <Canonical>
Oc1cc2ccc(cc2cc1)SSc1cc2ccc(O)cc2cc1

> <InChI Code>
InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H

> <InChI Key>
AHXGXXJEEHFHDK-UHFFFAOYSA-N

> <Agonist>
0.396

> <Antagonist>
0.0

> <Binding>
0.396

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
3.42728471907669

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3.42728471907669

$$$$
14488
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14488

> <CASRN>
599-64-4

> <Name>
4-Cumylphenol

> <Canonical>
CC(C)(c1ccccc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

> <InChI Key>
QBDSZLJBMIMQRS-UHFFFAOYSA-N

> <Agonist>
0.394

> <Antagonist>
0.0

> <Binding>
0.394

> <Agonist_Class>
1

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0

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1

> <Agonist (AC50)>
3.49246055296332

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3.49246055296332

$$$$
13989
  -INDIGO-02281413432D

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    2.0508    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  5  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  4  0  0  0  0
 26 27  1  0  0  0  0
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 28 18  4  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <CERAPP_ID>
13989

> <CASRN>
520-18-3

> <Name>
Kaempferol

> <Canonical>
Oc1cc(O)cc2OC(c3ccc(O)cc3)C(=O)C(=O)c12

> <InChI Code>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,15-18H

> <InChI Key>
FMQGOSLZLQKFAM-UHFFFAOYSA-N

> <Agonist>
0.383

> <Antagonist>
0.0

> <Binding>
0.383

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
3.85092763933977

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3.85092763933977

$$$$
15617
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -7.1999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 16  1  0  0  0  0
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  7 18  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
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  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 29  4  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <CERAPP_ID>
15617

> <CASRN>
1219-38-1

> <Name>
Octylparaben

> <Canonical>
CCCCCCCCOC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3

> <InChI Key>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

> <Agonist>
0.381

> <Antagonist>
0.0

> <Binding>
0.381

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
3.9161034732264

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3.9161034732264

$$$$
11363
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  3  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11363

> <CASRN>
94-18-8

> <Name>
Benzylparaben

> <Canonical>
Oc1ccc(cc1)C(=O)OCc1ccccc1

> <InChI Code>
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

> <InChI Key>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

> <Agonist>
0.377

> <Antagonist>
0.00491

> <Binding>
0.377

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
4.04645514099965

> <Antagonist (AC50)>
3468.29492997494

> <Binding (AC50)>
4.04645514099965

$$$$
10866
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  4  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
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 21 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 16  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
10866

> <CASRN>
80-09-1

> <Name>
4,4'-Sulfonyldiphenol

> <Canonical>
Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

> <InChI Key>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

> <Agonist>
0.368

> <Antagonist>
0.0

> <Binding>
0.368

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
4.33974639348947

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4.33974639348947

$$$$
11369
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.2001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
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  2 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
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 23 24  1  0  0  0  0
 22 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 17  4  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11369

> <CASRN>
94-26-8

> <Name>
Butylparaben

> <Canonical>
CCCCOC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <InChI Key>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <Agonist>
0.364

> <Antagonist>
0.00268

> <Binding>
0.364

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
4.47009806126273

> <Antagonist (AC50)>
5497.96675126567

> <Binding (AC50)>
4.47009806126273

$$$$
12892
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 12  1  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
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 15 16  4  0  0  0  0
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 21 22  1  0  0  0  0
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 23 25  4  0  0  0  0
 25 15  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  2  0  0  0  0
M  END
> <CERAPP_ID>
12892

> <CASRN>
131-55-5

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

> <Canonical>
Oc1cc(O)c(cc1)C(=O)c1ccc(O)cc1O

> <InChI Code>
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

> <InChI Key>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

> <Agonist>
0.347

> <Antagonist>
0.0

> <Binding>
0.347

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
5.05441585806208

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5.05441585806208

$$$$
10122
  -INDIGO-02281413432D

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  2  4  1  0  0  0  0
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  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
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  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  4  0  0  0  0
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 17 19  4  0  0  0  0
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 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <CERAPP_ID>
10122

> <CASRN>
53-19-0

> <Name>
o,p'-DDD

> <Canonical>
ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

> <InChI Key>
JWBOIMRXGHLCPP-UHFFFAOYSA-N

> <Agonist>
0.345

> <Antagonist>
0.0

> <Binding>
0.345

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
5.20162253848269

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5.20162253848269

$$$$
10256
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10256

> <CASRN>
57-85-2

> <Name>
Testosterone propionate

> <Canonical>
CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <InChI Code>
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3

> <InChI Key>
PDMMFKSKQVNJMI-UHFFFAOYSA-N

> <Agonist>
0.343

> <Antagonist>
0.0

> <Binding>
0.343

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
5.3488292189033

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5.3488292189033

$$$$
15023
  -INDIGO-02281413432D

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 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
15023

> <CASRN>
789-02-6

> <Name>
o,p'-DDT

> <Canonical>
Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

> <InChI Key>
CVUGPAFCQJIYDT-UHFFFAOYSA-N

> <Agonist>
0.335

> <Antagonist>
0.0

> <Binding>
0.335

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
5.93765594058577

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5.93765594058577

$$$$
11361
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 14  4  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11361

> <CASRN>
94-13-3

> <Name>
Propylparaben

> <Canonical>
CCCOC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <InChI Key>
QELSKZZBTMNZEB-UHFFFAOYSA-N

> <Agonist>
0.324

> <Antagonist>
0.0

> <Binding>
0.324

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
6.74729268289916

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6.74729268289916

$$$$
19173
  -INDIGO-02281413432D

 42 45  0  0  0  0  0  0  0  0999 V2000
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 32 42  1  0  0  0  0
M  END
> <CERAPP_ID>
19173

> <CASRN>
10161-33-8

> <Name>
17beta-Trenbolone

> <Canonical>
CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CCC2O

> <InChI Code>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3

> <InChI Key>
MEHHPFQKXOUFFV-UHFFFAOYSA-N

> <Agonist>
0.322

> <Antagonist>
0.0

> <Binding>
0.322

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
6.89449936331977

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6.89449936331977

$$$$
11298
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11298

> <CASRN>
92-69-3

> <Name>
4-Phenylphenol

> <Canonical>
Oc1ccc(cc1)-c1ccccc1

> <InChI Code>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

> <InChI Key>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

> <Agonist>
0.31

> <Antagonist>
0.0

> <Binding>
0.31

> <Agonist_Class>
1

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0

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1

> <Agonist (AC50)>
7.77773944584347

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7.77773944584347

$$$$
15030
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15030

> <CASRN>
797-63-7

> <Name>
Norgestrel

> <Canonical>
CCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C

> <InChI Code>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3

> <InChI Key>
WWYNJERNGUHSAO-UHFFFAOYSA-N

> <Agonist>
0.307

> <Antagonist>
0.0

> <Binding>
0.307

> <Agonist_Class>
1

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0

> <Binding_Class>
1

> <Agonist (AC50)>
7.99854946647439

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7.99854946647439

$$$$
24465
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24465

> <CASRN>
84852-15-3

> <Name>
4-Nonylphenol, branched

> <Canonical>
CC(C)CCCCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3

> <InChI Key>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

> <Agonist>
0.302

> <Antagonist>
0.0

> <Binding>
0.302

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
8.36656616752593

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
8.36656616752593

$$$$
10269
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10269

> <CASRN>
58-18-4

> <Name>
17-Methyltestosterone

> <Canonical>
CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(C)O

> <InChI Code>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3

> <InChI Key>
GCKMFJBGXUYNAG-UHFFFAOYSA-N

> <Agonist>
0.295

> <Antagonist>
0.0

> <Binding>
0.295

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
8.88178954899809

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
8.88178954899809

$$$$
14001
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M  END
> <CERAPP_ID>
14001

> <CASRN>
521-18-6

> <Name>
5alpha-Dihydrotestosterone

> <Canonical>
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O

> <InChI Code>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3

> <InChI Key>
NVKAWKQGWWIWPM-UHFFFAOYSA-N

> <Agonist>
0.291

> <Antagonist>
0.0133

> <Binding>
0.291

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
9.17620290983932

> <Antagonist (AC50)>
1016.47234799125

> <Binding (AC50)>
9.17620290983932

$$$$
13075
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13075

> <CASRN>
140-66-9

> <Name>
4-(1,1,3,3-Tetramethylbutyl)phenol

> <Canonical>
CC(C)(C)CC(C)(C)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

> <InChI Key>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

> <Agonist>
0.277

> <Antagonist>
0.0

> <Binding>
0.277

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
10.432704468073

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
10.432704468073

$$$$
13867
  -INDIGO-02281413432D

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 30 19  4  0  0  0  0
 30 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 13 34  1  0  0  0  0
  8 35  1  0  0  0  0
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M  END
> <CERAPP_ID>
13867

> <CASRN>
500-38-9

> <Name>
Nordihydroguaiaretic acid

> <Canonical>
CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(O)c(O)cc1

> <InChI Code>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

> <InChI Key>
HCZKYJDFEPMADG-UHFFFAOYSA-N

> <Agonist>
0.277

> <Antagonist>
0.0337

> <Binding>
0.277

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
10.432704468073

> <Antagonist (AC50)>
414.07635233672

> <Binding (AC50)>
10.432704468073

$$$$
20324
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <CERAPP_ID>
20324

> <CASRN>
18979-55-0

> <Name>
4-(Hexyloxy)phenol

> <Canonical>
CCCCCCOc1ccc(O)cc1

> <InChI Code>
InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3

> <InChI Key>
XIIIHRLCKLSYNH-UHFFFAOYSA-N

> <Agonist>
0.269

> <Antagonist>
0.0

> <Binding>
0.269

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
11.6656507871294

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
11.6656507871294

$$$$
20198
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9281    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3855    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
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 18 20  4  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 15  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
20198

> <CASRN>
17696-62-7

> <Name>
Phenylparaben

> <Canonical>
Oc1ccc(cc1)C(=O)Oc1ccccc1

> <InChI Code>
InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H

> <InChI Key>
GJLNWLVPAHNBQN-UHFFFAOYSA-N

> <Agonist>
0.249

> <Antagonist>
0.0199

> <Binding>
0.249

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
14.7480165847704

> <Antagonist (AC50)>
727.267747827982

> <Binding (AC50)>
14.7480165847704

$$$$
11621
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 24  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
11621

> <CASRN>
99-71-8

> <Name>
4-(Butan-2-yl)phenol

> <Canonical>
CCC(C)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

> <InChI Key>
ZUTYZAFDFLLILI-UHFFFAOYSA-N

> <Agonist>
0.233

> <Antagonist>
0.0

> <Binding>
0.233

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
17.2139092228832

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
17.2139092228832

$$$$
17928
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.3713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 11 19  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
 11 23  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 31  1  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
17928

> <CASRN>
5349-51-9

> <Name>
4-(2-Methylbutan-2-yl)cyclohexanol

> <Canonical>
CCC(C)(C)C1CCC(O)CC1

> <InChI Code>
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3

> <InChI Key>
VDQZABQVXYELSI-UHFFFAOYSA-N

> <Agonist>
0.23

> <Antagonist>
0.0

> <Binding>
0.23

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
17.6762640925294

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
17.6762640925294

$$$$
12548
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1 10  2  0  0  0  0
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 19 21  4  0  0  0  0
 21 11  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12548

> <CASRN>
120-47-8

> <Name>
Ethylparaben

> <Canonical>
CCOC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <InChI Key>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <Agonist>
0.214

> <Antagonist>
0.0

> <Binding>
0.214

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
20.3593576545186

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
20.3593576545186

$$$$
10706
  -INDIGO-02281413432D

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 35  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
10706

> <CASRN>
77-09-8

> <Name>
Phenolphthalein

> <Canonical>
Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

> <InChI Key>
KJFMBFZCATUALV-UHFFFAOYSA-N

> <Agonist>
0.214

> <Antagonist>
0.0

> <Binding>
0.214

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
20.3593576545186

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
20.3593576545186

$$$$
19808
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
19808

> <CASRN>
14816-18-3

> <Name>
Phoxim

> <Canonical>
CCOP(=S)(ON=C(C#N)c1ccccc1)OCC

> <InChI Code>
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+

> <InChI Key>
ATROHALUCMTWTB-WYMLVPIESA-N

> <Agonist>
0.208

> <Antagonist>
0.0

> <Binding>
0.208

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
22.6969291611328

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
22.6969291611328

$$$$
10882
  -INDIGO-02281413432D

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  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 32  4  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <CERAPP_ID>
10882

> <CASRN>
80-43-3

> <Name>
Dicumyl peroxide

> <Canonical>
CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3

> <InChI Key>
XMNIXWIUMCBBBL-UHFFFAOYSA-N

> <Agonist>
0.208

> <Antagonist>
0.0

> <Binding>
0.208

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
22.6969291611328

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
22.6969291611328

$$$$
11568
  -INDIGO-02281413432D

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  1  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 22 24  4  0  0  0  0
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M  END
> <CERAPP_ID>
11568

> <CASRN>
98-54-4

> <Name>
4-tert-Butylphenol

> <Canonical>
CC(C)(C)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <InChI Key>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

> <Agonist>
0.206

> <Antagonist>
0.0481

> <Binding>
0.206

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
23.4761196633375

> <Antagonist (AC50)>
266.59161293694

> <Binding (AC50)>
23.4761196633375

$$$$
10556
  -INDIGO-02281413432D

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 19  6  4  0  0  0  0
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 34 21  4  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
M  END
> <CERAPP_ID>
10556

> <CASRN>
72-43-5

> <Name>
Methoxychlor

> <Canonical>
COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

> <InChI Key>
IAKOZHOLGAGEJT-UHFFFAOYSA-N

> <Agonist>
0.203

> <Antagonist>
0.0

> <Binding>
0.203

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
24.6449054166446

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
24.6449054166446

$$$$
10857
  -INDIGO-02281413432D

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    6.3028   -1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 15  4  0  0  0  0
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 27 28  1  0  0  0  0
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 29 31  4  0  0  0  0
 31  2  4  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <CERAPP_ID>
10857

> <CASRN>
79-95-8

> <Name>
2,2',6,6'-Tetrachlorobisphenol A

> <Canonical>
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1

> <InChI Code>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <InChI Key>
KYPYTERUKNKOLP-UHFFFAOYSA-N

> <Agonist>
0.201

> <Antagonist>
0.0

> <Binding>
0.201

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
25.4240959188493

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
25.4240959188493

$$$$
15426
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 11  1  0  0  0  0
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  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  1 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 26  4  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
15426

> <CASRN>
1085-12-7

> <Name>
Heptylparaben

> <Canonical>
CCCCCCCOC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

> <InChI Key>
ZTJORNVITHUQJA-UHFFFAOYSA-N

> <Agonist>
0.196

> <Antagonist>
0.0256

> <Binding>
0.196

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
27.3720721743611

> <Antagonist (AC50)>
497.036518249097

> <Binding (AC50)>
27.3720721743611

$$$$
17748
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   -3.5712    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
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 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
17748

> <CASRN>
4712-55-4

> <Name>
Diphenyl phosphite

> <Canonical>
O=P(Oc1ccccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C12H11O3P/c13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,16H

> <InChI Key>
OGBPILLJZSJJRC-UHFFFAOYSA-N

> <Agonist>
0.188

> <Antagonist>
0.0

> <Binding>
0.188

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
30.48883418318

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
30.48883418318

$$$$
16286
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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 13  3  4  0  0  0  0
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  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
16286

> <CASRN>
1987-50-4

> <Name>
4-Heptylphenol

> <Canonical>
CCCCCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

> <InChI Key>
KNDDEFBFJLKPFE-UHFFFAOYSA-N

> <Agonist>
0.181

> <Antagonist>
0.0

> <Binding>
0.181

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
33.2160009408966

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
33.2160009408966

$$$$
13116
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
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  4 14  1  0  0  0  0
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M  END
> <CERAPP_ID>
13116

> <CASRN>
141-79-7

> <Name>
4-Methylpent-3-en-2-one

> <Canonical>
CC(C)=CC(C)=O

> <InChI Code>
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

> <InChI Key>
SHOJXDKTYKFBRD-UHFFFAOYSA-N

> <Agonist>
0.179

> <Antagonist>
0.0631

> <Binding>
0.179

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
33.9951914431013

> <Antagonist (AC50)>
176.201578048073

> <Binding (AC50)>
33.9951914431013

$$$$
21260
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21260

> <CASRN>
27955-94-8

> <Name>
4,4',4-Ethane-1,1,1-triyltriphenol

> <Canonical>
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3

> <InChI Key>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

> <Agonist>
0.177

> <Antagonist>
0.0

> <Binding>
0.177

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
34.774381945306

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
34.774381945306

$$$$
17187
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17187

> <CASRN>
3319-31-1

> <Name>
Tris(2-ethylhexyl) trimellitate

> <Canonical>
CCCCC(COC(=O)c1ccc(cc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

> <InChI Key>
KRADHMIOFJQKEZ-UHFFFAOYSA-N

> <Agonist>
0.167

> <Antagonist>
0.00439

> <Binding>
0.167

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
38.6703344563297

> <Antagonist (AC50)>
3849.29347072126

> <Binding (AC50)>
38.6703344563297

$$$$
10079
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10079

> <CASRN>
51-52-5

> <Name>
6-Propyl-2-thiouracil

> <Canonical>
CCCC1CC(=O)NC(=S)N=1

> <InChI Code>
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h2-4H2,1H3,(H,9,10,11)

> <InChI Key>
PEMYLVZMVSILDL-UHFFFAOYSA-N

> <Agonist>
0.166

> <Antagonist>
0.0

> <Binding>
0.166

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
39.059929707432

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
39.059929707432

$$$$
16020
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16020

> <CASRN>
1638-22-8

> <Name>
4-Butylphenol

> <Canonical>
CCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

> <InChI Key>
CYYZDBDROVLTJU-UHFFFAOYSA-N

> <Agonist>
0.163

> <Antagonist>
0.0

> <Binding>
0.163

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
40.2287154607391

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
40.2287154607391

$$$$
12722
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12722

> <CASRN>
124-22-1

> <Name>
(Dodecylamine

> <Canonical>
CCCCCCCCCCCCN

> <InChI Code>
InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3

> <InChI Key>
JRBPAEWTRLWTQC-UHFFFAOYSA-N

> <Agonist>
0.156

> <Antagonist>
0.0

> <Binding>
0.156

> <Agonist_Class>
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0

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1

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42.9558822184557

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
42.9558822184557

$$$$
23368
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23368

> <CASRN>
67485-29-4

> <Name>
Hydramethylnon

> <Canonical>
CC1(C)CNC(NC1)=NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F

> <InChI Code>
InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+

> <InChI Key>
IQVNEKKDSLOHHK-FNCQTZNRSA-N

> <Agonist>
0.146

> <Antagonist>
0.0

> <Binding>
0.146

> <Agonist_Class>
1

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0

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1

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46.8518347294793

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
46.8518347294793

$$$$
16143
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M  END
> <CERAPP_ID>
16143

> <CASRN>
1806-26-4

> <Name>
4-Octylphenol

> <Canonical>
CCCCCCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

> <InChI Key>
NTDQQZYCCIDJRK-UHFFFAOYSA-N

> <Agonist>
0.143

> <Antagonist>
0.0

> <Binding>
0.143

> <Agonist_Class>
1

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0

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1

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> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
48.0206204827864

$$$$
21592
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21592

> <CASRN>
32388-55-9

> <Name>
1-Cedr-8-en-9-ylethanone

> <Canonical>
CC1(C)C2CC3(CC(C(C)=O)=C2C)C1CCC3C

> <InChI Code>
InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3

> <InChI Key>
YBUIAJZFOGJGLJ-UHFFFAOYSA-N

> <Agonist>
0.141

> <Antagonist>
0.0

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0.141

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$$$$
12766
  -INDIGO-02281413432D

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    1.7729   -0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    3.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0491    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6416    4.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    4.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    6.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    5.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    3.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9562    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  6  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 18  4  0  0  0  0
 28 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <CERAPP_ID>
12766

> <CASRN>
126-00-1

> <Name>
Diphenolic acid

> <Canonical>
CC(CCC(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

> <InChI Key>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

> <Agonist>
0.137

> <Antagonist>
0.00916

> <Binding>
0.137

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
50.9655774016214

> <Antagonist (AC50)>
1654.08455797302

> <Binding (AC50)>
50.9655774016214

$$$$
10162
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    5.2986    2.0592    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 13  4  0  0  0  0
 23 24  1  0  0  0  0
 11 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27  6  4  0  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  4 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
10162

> <CASRN>
6893-02-3

> <Name>
3,5,3'-Triiodothyronine

> <Canonical>
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

> <InChI Code>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)

> <InChI Key>
AUYYCJSJGJYCDS-UHFFFAOYSA-N

> <Agonist>
0.136

> <Antagonist>
0.0

> <Binding>
0.136

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
52.0158085105668

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
52.0158085105668

$$$$
13060
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <CERAPP_ID>
13060

> <CASRN>
140-10-3

> <Name>
Cinnamic acid

> <Canonical>
OC(=O)C=Cc1ccccc1

> <InChI Code>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

> <InChI Key>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

> <Agonist>
0.134

> <Antagonist>
0.0

> <Binding>
0.134

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
54.1162707284574

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
54.1162707284574

$$$$
15393
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
15393

> <CASRN>
1072-15-7

> <Name>
Sulfuric acid, monononyl ester, sodium salt

> <Canonical>
CCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)

> <InChI Key>
KETHQOOVMIVLCH-UHFFFAOYSA-N

> <Agonist>
0.133

> <Antagonist>
0.0

> <Binding>
0.133

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
55.1665018374027

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
55.1665018374027

$$$$
14934
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.7291   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -2.6041    0.0000 O   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
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   -1.0778    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -3.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -1.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.1229    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17  4  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
  1 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
14934

> <CASRN>
712-50-5

> <Name>
Cyclohexylphenylketone

> <Canonical>
O=C(C1CCCCC1)c1ccccc1

> <InChI Code>
InChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

> <InChI Key>
BMFYCFSWWDXEPB-UHFFFAOYSA-N

> <Agonist>
0.131

> <Antagonist>
0.0

> <Binding>
0.131

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
57.2669640552934

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
57.2669640552934

$$$$
12231
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    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
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   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
  2  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12231

> <CASRN>
110-97-4

> <Name>
Diisopropanolamine

> <Canonical>
CC(O)CNCC(C)O

> <InChI Code>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

> <InChI Key>
LVTYICIALWPMFW-UHFFFAOYSA-N

> <Agonist>
0.118

> <Antagonist>
0.0159

> <Binding>
0.118

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
70.9199684715826

> <Antagonist (AC50)>
895.282744092258

> <Binding (AC50)>
70.9199684715826

$$$$
14507
  -INDIGO-02281413432D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    5.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    4.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2342    3.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 13  4  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 24  4  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <CERAPP_ID>
14507

> <CASRN>
603-35-0

> <Name>
Triphenylphosphine

> <Canonical>
c1ccccc1P(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

> <InChI Key>
RIOQSEWOXXDEQQ-UHFFFAOYSA-N

> <Agonist>
0.116

> <Antagonist>
0.00279

> <Binding>
0.116

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
73.0204306894732

> <Antagonist (AC50)>
5105.23691257194

> <Binding (AC50)>
73.0204306894732

$$$$
22390
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1569   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5569    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1569    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  8 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  1  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
22390

> <CASRN>
51632-16-7

> <Name>
1-(Bromomethyl)-3-phenoxybenzene

> <Canonical>
BrCc1cc(ccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2

> <InChI Key>
UJUNUASMYSTBSK-UHFFFAOYSA-N

> <Agonist>
0.114

> <Antagonist>
0.0

> <Binding>
0.114

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
75.1208929073638

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
75.1208929073638

$$$$
11275
  -INDIGO-02281413432D

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  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <CERAPP_ID>
11275

> <CASRN>
92-04-6

> <Name>
2-Chloro-4-phenylphenol

> <Canonical>
Oc1cc(Cl)c(cc1)-c1ccccc1

> <InChI Code>
InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H

> <InChI Key>
MXORDJXBRHNWBE-UHFFFAOYSA-N

> <Agonist>
0.113

> <Antagonist>
0.0

> <Binding>
0.113

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
76.1711240163092

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
76.1711240163092

$$$$
10504
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10504

> <CASRN>
68-96-2

> <Name>
17alpha-Hydroxyprogesterone

> <Canonical>
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <InChI Code>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3

> <InChI Key>
DBPWSSGDRRHUNT-UHFFFAOYSA-N

> <Agonist>
0.112

> <Antagonist>
0.0

> <Binding>
0.112

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
77.2213551252545

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
77.2213551252545

$$$$
15281
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15281

> <CASRN>
960-71-4

> <Name>
Triphenylborane

> <Canonical>
c1ccccc1B(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C18H15B/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

> <InChI Key>
MXSVLWZRHLXFKH-UHFFFAOYSA-N

> <Agonist>
0.105

> <Antagonist>
0.016

> <Binding>
0.105

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
84.5729728878717

> <Antagonist (AC50)>
891.082369185651

> <Binding (AC50)>
84.5729728878717

$$$$
10225
  -INDIGO-02281413432D

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    9.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END
> <CERAPP_ID>
10225

> <CASRN>
57-11-4

> <Name>
Octadecanoic acid

> <Canonical>
CCCCCCCCCCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <InChI Key>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <Agonist>
0.0958

> <Antagonist>
0.0

> <Binding>
0.0958

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
94.2350990901687

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
94.2350990901687

$$$$
11518
  -INDIGO-02281413432D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   -6.9281    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  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  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 19 23  4  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
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 23 28  4  0  0  0  0
 28 14  4  0  0  0  0
 28 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <CERAPP_ID>
11518

> <CASRN>
97-56-3

> <Name>
2-Amino-5-azotoluene

> <Canonical>
Cc1ccccc1N=Nc1cc(C)c(N)cc1

> <InChI Code>
InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3

> <InChI Key>
PFRYFZZSECNQOL-UHFFFAOYSA-N

> <Agonist>
0.092

> <Antagonist>
0.0

> <Binding>
0.092

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
98.2259773041609

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
98.2259773041609

$$$$
10018
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   -0.0001    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4584    0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
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 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <CERAPP_ID>
10018

> <CASRN>
50-29-3

> <Name>
p,p'-DDT

> <Canonical>
ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

> <InChI Key>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <Agonist>
0.0873

> <Antagonist>
0.0

> <Binding>
0.0873

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
108.431560196866

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
108.431560196866

$$$$
10317
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
10317

> <CASRN>
59-50-7

> <Name>
4-Chloro-3-methylphenol

> <Canonical>
Cc1cc(O)ccc1Cl

> <InChI Code>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

> <InChI Key>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

> <Agonist>
0.0837

> <Antagonist>
0.0

> <Binding>
0.0837

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
118.513050455723

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
118.513050455723

$$$$
24876
  -INDIGO-02281413432D

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 17  1  1  0  0  0  0
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 26 28  4  0  0  0  0
 28 18  4  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <CERAPP_ID>
24876

> <CASRN>
102676-31-3

> <Name>
Fadrozole hydrochloride

> <Canonical>
N#Cc1ccc(cc1)C1CCCc2c[n]c[n]21

> <InChI Code>
InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2

> <InChI Key>
CLPFFLWZZBQMAO-UHFFFAOYSA-N

> <Agonist>
0.0828

> <Antagonist>
0.0

> <Binding>
0.0828

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
121.033423020437

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
121.033423020437

$$$$
10011
  -INDIGO-02281413432D

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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
  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
 16  5  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <CERAPP_ID>
10011

> <CASRN>
6055-19-2

> <Name>
Cyclophosphamide monohydrate

> <Canonical>
O=P1(NCCCO1)N(CCCl)CCCl

> <InChI Code>
InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)

> <InChI Key>
CMSMOCZEIVJLDB-UHFFFAOYSA-N

> <Agonist>
0.0811

> <Antagonist>
0.0

> <Binding>
0.0811

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
125.794126753787

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
125.794126753787

$$$$
10119
  -INDIGO-02281413432D

 52 55  0  0  0  0  0  0  0  0999 V2000
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 35  1  1  0  0  0  0
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 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 46 52  2  0  0  0  0
M  END
> <CERAPP_ID>
10119

> <CASRN>
53-03-2

> <Name>
Prednisone

> <Canonical>
CC12CC(=O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)CO

> <InChI Code>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3

> <InChI Key>
XOFYZVNMUHMLCC-UHFFFAOYSA-N

> <Agonist>
0.0795

> <Antagonist>
0.0

> <Binding>
0.0795

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
130.274789091057

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
130.274789091057

$$$$
12894
  -INDIGO-02281413432D

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    2.9857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
> <CERAPP_ID>
12894

> <CASRN>
131-57-7

> <Name>
2-Hydroxy-4-methoxybenzophenone

> <Canonical>
COc1cc(O)c(cc1)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <InChI Key>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <Agonist>
0.0791

> <Antagonist>
0.0

> <Binding>
0.0791

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
131.394954675374

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
131.394954675374

$$$$
21807
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
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   -2.1857    2.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1856    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7856    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 18 23  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
 18 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <CERAPP_ID>
21807

> <CASRN>
35256-85-0

> <Name>
Butam

> <Canonical>
CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C

> <InChI Code>
InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

> <InChI Key>
RJKCKKDSSSRYCB-UHFFFAOYSA-N

> <Agonist>
0.078

> <Antagonist>
0.0

> <Binding>
0.078

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
134.475410032247

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
134.475410032247

$$$$
19653
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -2.4000    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 11  4  0  0  0  0
 20 21  1  0  0  0  0
  9 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  1  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
19653

> <CASRN>
13826-35-2

> <Name>
3-Phenoxybenzenemethanol

> <Canonical>
OCc1cc(ccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

> <InChI Key>
KGANAERDZBAECK-UHFFFAOYSA-N

> <Agonist>
0.0739

> <Antagonist>
0.0

> <Binding>
0.0739

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
145.957107271501

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
145.957107271501

$$$$
11028
  -INDIGO-02281413432D

 43 44  0  0  0  0  0  0  0  0999 V2000
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 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 31 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <CERAPP_ID>
11028

> <CASRN>
85-68-7

> <Name>
Butyl benzyl phthalate

> <Canonical>
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1

> <InChI Code>
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

> <InChI Key>
IRIAEXORFWYRCZ-UHFFFAOYSA-N

> <Agonist>
0.0738

> <Antagonist>
0.0278

> <Binding>
0.0738

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
146.23714866758

> <Antagonist (AC50)>
474.504127507464

> <Binding (AC50)>
146.23714866758

$$$$
13180
  -INDIGO-02281413432D

 21 25  0  0  0  0  0  0  0  0999 V2000
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   -3.6512    0.2706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -1.8706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.5217    2.0944    0.0000 Cl  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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17  1  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <CERAPP_ID>
13180

> <CASRN>
143-50-0

> <Name>
Kepone

> <Canonical>
O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C21Cl)C4(Cl)Cl

> <InChI Code>
InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

> <InChI Key>
LHHGDZSESBACKH-UHFFFAOYSA-N

> <Agonist>
0.0724

> <Antagonist>
0.0

> <Binding>
0.0724

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
150.157728212691

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
150.157728212691

$$$$
12741
  -INDIGO-02281413432D

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 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
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 15 37  1  0  0  0  0
 37  1  1  0  0  0  0
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 46  1  1  0  0  0  0
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 49 55  2  0  0  0  0
M  END
> <CERAPP_ID>
12741

> <CASRN>
124-94-7

> <Name>
Triamcinolone

> <Canonical>
CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C21F

> <InChI Code>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3

> <InChI Key>
GFNANZIMVAIWHM-UHFFFAOYSA-N

> <Agonist>
0.0705

> <Antagonist>
0.0

> <Binding>
0.0705

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
155.478514738199

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
155.478514738199

$$$$
13761
  -INDIGO-02281413432D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 15  5  4  0  0  0  0
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 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <CERAPP_ID>
13761

> <CASRN>
654055-01-3

> <Name>
Morin hydrate

> <Canonical>
Oc1cc(O)c(cc1)C1Oc2cc(O)cc(O)c2C(=O)C1=O

> <InChI Code>
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,15-19H

> <InChI Key>
JUVPWBCCVAWDJF-UHFFFAOYSA-N

> <Agonist>
0.0704

> <Antagonist>
0.0

> <Binding>
0.0704

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
155.758556134279

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
155.758556134279

$$$$
24221
  -INDIGO-02281413432D

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    5.6086    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0062   -1.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8542   -1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 19  9  4  0  0  0  0
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  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24  1  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  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  4  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <CERAPP_ID>
24221

> <CASRN>
78473-71-9

> <Name>
Enterolactone

> <Canonical>
Oc1cc(CC2COC(=O)C2Cc2cc(O)ccc2)ccc1

> <InChI Code>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2

> <InChI Key>
HVDGDHBAMCBBLR-UHFFFAOYSA-N

> <Agonist>
0.0704

> <Antagonist>
0.0

> <Binding>
0.0704

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
155.758556134279

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
155.758556134279

$$$$
11206
  -INDIGO-02281413432D

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   -6.7712    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  4  0  0  0  0
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  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
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 22 23  4  0  0  0  0
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 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
11206

> <CASRN>
90-30-2

> <Name>
N-Phenyl-1-naphthylamine

> <Canonical>
c1cccc2c(cccc21)Nc1ccccc1

> <InChI Code>
InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H

> <InChI Key>
XQVWYOYUZDUNRW-UHFFFAOYSA-N

> <Agonist>
0.0684

> <Antagonist>
0.0

> <Binding>
0.0684

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
161.359384055866

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
161.359384055866

$$$$
23089
  -INDIGO-02281413432D

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    5.5425   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    0.8000    0.0000 F   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
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 25 11  4  0  0  0  0
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  1 31  4  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39  1  4  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  4  13   1  15  -1  26   1  28  -1
M  END
> <CERAPP_ID>
23089

> <CASRN>
62924-70-3

> <Name>
Flumetralin

> <Canonical>
CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <InChI Code>
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

> <InChI Key>
PWNAWOCHVWERAR-UHFFFAOYSA-N

> <Agonist>
0.0646

> <Antagonist>
0.0

> <Binding>
0.0646

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
172.000957106882

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
172.000957106882

$$$$
16651
  -INDIGO-02281413432D

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   -8.2191    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2191   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  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
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 16  4  0  0  0  0
 22 23  4  0  0  0  0
 23 14  4  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <CERAPP_ID>
16651

> <CASRN>
2440-22-4

> <Name>
2-(2H-Benzotriazol-2-yl)-4-methylphenol

> <Canonical>
Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1

> <InChI Code>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

> <InChI Key>
MCPKSFINULVDNX-UHFFFAOYSA-N

> <Agonist>
0.0638

> <Antagonist>
0.0

> <Binding>
0.0638

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
174.241288275517

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
174.241288275517

$$$$
16632
  -INDIGO-02281413432D

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    4.4258   -1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.0285    0.0000 H   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
  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 24 11  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
16632

> <CASRN>
2433-14-9

> <Name>
4-Cyclohexylcyclohexanol

> <Canonical>
OC1CCC(CC1)C1CCCCC1

> <InChI Code>
InChI=1S/C12H22O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-13H,1-9H2

> <InChI Key>
AFKMHDZOVNDWLO-UHFFFAOYSA-N

> <Agonist>
0.0621

> <Antagonist>
0.0

> <Binding>
0.0621

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
179.001992008866

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
179.001992008866

$$$$
11079
  -INDIGO-02281413432D

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    9.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 15  4  0  0  0  0
 36 37  1  0  0  0  0
 13 38  2  0  0  0  0
M  END
> <CERAPP_ID>
11079

> <CASRN>
87-18-3

> <Name>
4-tert-Butylphenyl salicylate

> <Canonical>
CC(C)(C)c1ccc(cc1)OC(=O)c1ccccc1O

> <InChI Code>
InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3

> <InChI Key>
DBOSBRHMHBENLP-UHFFFAOYSA-N

> <Agonist>
0.0615

> <Antagonist>
0.0

> <Binding>
0.0615

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
180.682240385342

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
180.682240385342

$$$$
13850
  -INDIGO-02281413432D

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   -1.5529    2.3912    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
13850

> <CASRN>
496-46-8

> <Name>
Glycoluril

> <Canonical>
O=C1NC2NC(=O)NC2N1

> <InChI Code>
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)

> <InChI Key>
VPVSTMAPERLKKM-UHFFFAOYSA-N

> <Agonist>
0.0609

> <Antagonist>
0.153

> <Binding>
0.153

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
182.362488761819

> <Antagonist (AC50)>
44.1246679717627

> <Binding (AC50)>
44.1246679717627

$$$$
12486
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4324   -3.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5837   -2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782    0.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4983    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3186   -1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    3.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    5.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    5.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    4.1814    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 21  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35  2  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
12486

> <CASRN>
118-56-9

> <Name>
3,3,5-Trimethylcyclohexyl salicylate

> <Canonical>
CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O

> <InChI Code>
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

> <InChI Key>
WSSJONWNBBTCMG-UHFFFAOYSA-N

> <Agonist>
0.0597

> <Antagonist>
0.0

> <Binding>
0.0597

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
185.722985514771

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
185.722985514771

$$$$
15984
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
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   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  3 13  1  0  0  0  0
  2 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
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 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <CERAPP_ID>
15984

> <CASRN>
1596-84-5

> <Name>
Daminozide

> <Canonical>
CN(C)NC(=O)CCC(O)=O

> <InChI Code>
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

> <InChI Key>
NOQGZXFMHARMLW-UHFFFAOYSA-N

> <Agonist>
0.0594

> <Antagonist>
0.00427

> <Binding>
0.0594

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
186.563109703009

> <Antagonist (AC50)>
3937.21621089349

> <Binding (AC50)>
186.563109703009

$$$$
10066
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 11  4  0  0  0  0
 21 22  1  0  0  0  0
  9 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  4  4  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 29  2  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10066

> <CASRN>
51-24-1

> <Name>
Tiratricol

> <Canonical>
Oc1ccc(cc1I)Oc1c(I)cc(CC(O)=O)cc1I

> <InChI Code>
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

> <InChI Key>
UOWZUVNAGUAEQC-UHFFFAOYSA-N

> <Agonist>
0.0571

> <Antagonist>
0.0

> <Binding>
0.0571

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
193.004061812835

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
193.004061812835

$$$$
19023
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
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  -13.6002   -2.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <CERAPP_ID>
19023

> <CASRN>
9004-82-4

> <Name>
Sodium lauryl polyoxyethylene ether sulfate

> <Canonical>
CCCCCCCCCCCCOCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <InChI Key>
QTDIEDOANJISNP-UHFFFAOYSA-N

> <Agonist>
0.0555

> <Antagonist>
2.52E-4

> <Binding>
0.0555

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
197.484724150104

> <Antagonist (AC50)>
92296.0083262574

> <Binding (AC50)>
197.484724150104

$$$$
13766
  -INDIGO-02281413432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  1  4  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  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
 14 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28  1  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <CERAPP_ID>
13766

> <CASRN>
480-40-0

> <Name>
Chrysin

> <Canonical>
Oc1cc(O)cc2OC(=CC(=O)c12)c1ccccc1

> <InChI Code>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

> <InChI Key>
RTIXKCRFFJGDFG-UHFFFAOYSA-N

> <Agonist>
0.0549

> <Antagonist>
0.0

> <Binding>
0.0549

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
199.164972526581

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
199.164972526581

$$$$
11201
  -INDIGO-02281413432D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9  3  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11201

> <CASRN>
90-15-3

> <Name>
1-Naphthol

> <Canonical>
Oc1cccc2ccccc21

> <InChI Code>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

> <InChI Key>
KJCVRFUGPWSIIH-UHFFFAOYSA-N

> <Agonist>
0.0532

> <Antagonist>
0.0

> <Binding>
0.0532

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
214.357434399517

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
214.357434399517

$$$$
12620
  -INDIGO-02281413432D

 72 72  0  0  0  0  0  0  0  0999 V2000
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   -1.2259   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6002    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 57  1  0  0  0  0
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 30 60  1  0  0  0  0
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 25 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
12620

> <CASRN>
63449-41-2

> <Name>
C8-18-Alkydimethylbenzyl ammonium chlorides

> <Canonical>
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <InChI Code>
InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1

> <InChI Key>
QDYLMAYUEZBUFO-UHFFFAOYSA-N

> <Agonist>
0.0499

> <Antagonist>
0.0

> <Binding>
0.0499

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
248.156020511967

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
248.156020511967

$$$$
22556
  -INDIGO-02281413432D

 47 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
22556

> <CASRN>
53939-28-9

> <Name>
(Z)-11-Hexadecenal

> <Canonical>
CCCCC=CCCCCCCCCCC=O

> <InChI Code>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-

> <InChI Key>
AMTITFMUKRZZEE-WAYWQWQTSA-N

> <Agonist>
0.0495

> <Antagonist>
0.0

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0.0495

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> <Antagonist (AC50)>
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> <Binding (AC50)>
252.252818828627

$$$$
12960
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12960

> <CASRN>
135-20-6

> <Name>
Cupferron

> <Canonical>
ON(N=O)c1ccccc1

> <InChI Code>
InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H

> <InChI Key>
DAHPIMYBWVSMKQ-UHFFFAOYSA-N

> <Agonist>
0.0484

> <Antagonist>
0.0

> <Binding>
0.0484

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
263.519014199444

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
263.519014199444

$$$$
16091
  -INDIGO-02281413432D

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 34  1  1  0  0  0  0
 34 35  1  0  0  0  0
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  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
16091

> <CASRN>
1724-39-6

> <Name>
Cyclododecanol

> <Canonical>
OC1CCCCCCCCCCC1

> <InChI Code>
InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2

> <InChI Key>
SFVWPXMPRCIVOK-UHFFFAOYSA-N

> <Agonist>
0.048

> <Antagonist>
0.0

> <Binding>
0.048

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
267.615812516105

> <Antagonist (AC50)>
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> <Binding (AC50)>
267.615812516105

$$$$
11956
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
11956

> <CASRN>
106-48-9

> <Name>
4-Chlorophenol

> <Canonical>
Oc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <InChI Key>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

> <Agonist>
0.0467

> <Antagonist>
0.0173

> <Binding>
0.0467

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
280.930407045252

> <Antagonist (AC50)>
836.477495399761

> <Binding (AC50)>
280.930407045252

$$$$
13055
  -INDIGO-02281413432D

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    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7856   -0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0144   -2.1856    0.0000 O   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
  1  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 42  2  0  0  0  0
  1 43  2  0  0  0  0
M  END
> <CERAPP_ID>
13055

> <CASRN>
139-96-8

> <Name>
Dodecyl sulfate triethanolamine

> <Canonical>
CCCCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <InChI Key>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <Agonist>
0.0449

> <Antagonist>
0.0

> <Binding>
0.0449

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
299.365999470224

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
299.365999470224

$$$$
12535
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  4  0  0  0  0
 17  2  4  0  0  0  0
 17 18  1  0  0  0  0
  1 19  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
> <CERAPP_ID>
12535

> <CASRN>
120-14-9

> <Name>
Veratraldehyde

> <Canonical>
COc1ccc(C=O)cc1OC

> <InChI Code>
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

> <InChI Key>
WJUFSDZVCOTFON-UHFFFAOYSA-N

> <Agonist>
0.0446

> <Antagonist>
0.0

> <Binding>
0.0446

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
302.43859820772

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
302.43859820772

$$$$
20052
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    5.7325    2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9613   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.2779    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
  1  3  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 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
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30  1  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <CERAPP_ID>
20052

> <CASRN>
16587-71-6

> <Name>
4-(tert-Pentyl)-cyclohexanone

> <Canonical>
CCC(C)(C)C1CCC(=O)CC1

> <InChI Code>
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

> <InChI Key>
DCSKAMGZSIRJAQ-UHFFFAOYSA-N

> <Agonist>
0.0443

> <Antagonist>
0.0

> <Binding>
0.0443

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
305.511196945215

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
305.511196945215

$$$$
16754
  -INDIGO-02281413432D

 44 44  0  0  0  0  0  0  0  0999 V2000
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   -2.7314   -1.1314    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  1  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <CERAPP_ID>
16754

> <CASRN>
2554-06-5

> <Name>
Cyclotetrasiloxane, 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl-

> <Canonical>
C[Si]1(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1

> <InChI Code>
InChI=1S/C12H24O4Si4/c1-9-17(5)13-18(6,10-2)15-20(8,12-4)16-19(7,11-3)14-17/h9-12H,1-4H2,5-8H3

> <InChI Key>
VMAWODUEPLAHOE-UHFFFAOYSA-N

> <Agonist>
0.0439

> <Antagonist>
0.0

> <Binding>
0.0439

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
309.607995261876

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
309.607995261876

$$$$
11631
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  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
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11631

> <CASRN>
99-86-5

> <Name>
alpha-Terpinene

> <Canonical>
CC1CCC(=CC=1)C(C)C

> <InChI Code>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3

> <InChI Key>
YHQGMYUVUMAZJR-UHFFFAOYSA-N

> <Agonist>
0.0426

> <Antagonist>
0.107

> <Binding>
0.107

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
322.922589791022

> <Antagonist (AC50)>
82.4725106699811

> <Binding (AC50)>
82.4725106699811

$$$$
10223
  -INDIGO-02281413432D

 62 61  0  0  0  0  0  0  0  0999 V2000
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   -0.0002   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
10223

> <CASRN>
57-09-0

> <Name>
Hexadecyltrimethylammonium bromide

> <Canonical>
CCCCCCCCCCCCCCCC[N+](C)(C)C

> <InChI Code>
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

> <InChI Key>
RLGQACBPNDBWTB-UHFFFAOYSA-N

> <Agonist>
0.0422

> <Antagonist>
0.0

> <Binding>
0.0422

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
327.019388107683

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
327.019388107683

$$$$
14381
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    1.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  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
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  8 22  4  0  0  0  0
 22  1  4  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
14381

> <CASRN>
585-34-2

> <Name>
3-tert-Butylphenol

> <Canonical>
CC(C)(C)c1cccc(O)c1

> <InChI Code>
InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

> <InChI Key>
CYEKUDPFXBLGHH-UHFFFAOYSA-N

> <Agonist>
0.042

> <Antagonist>
0.0

> <Binding>
0.042

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
329.067787266013

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
329.067787266013

$$$$
11138
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  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
 14 23  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
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11138

> <CASRN>
88-60-8

> <Name>
2-tert-Butyl-5-methylphenol

> <Canonical>
Cc1ccc(c(O)c1)C(C)(C)C

> <InChI Code>
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3

> <InChI Key>
XOUQAVYLRNOXDO-UHFFFAOYSA-N

> <Agonist>
0.0419

> <Antagonist>
0.0

> <Binding>
0.0419

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
330.091986845178

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
330.091986845178

$$$$
11139
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11139

> <CASRN>
827-21-4

> <Name>
Benzenesulfonic acid, 2,4-dimethyl-, sodium salt

> <Canonical>
Cc1cc(C)c(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <InChI Key>
CHZLVSBMXZSPNN-UHFFFAOYSA-N

> <Agonist>
0.0412

> <Antagonist>
0.101

> <Binding>
0.101

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
337.261383899335

> <Antagonist (AC50)>
88.773897323653

> <Binding (AC50)>
88.773897323653

$$$$
11633
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.5036   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  4  0  0  0  0
 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11633

> <CASRN>
99-89-8

> <Name>
4-Isopropylphenol

> <Canonical>
CC(C)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

> <InChI Key>
YQUQWHNMBPIWGK-UHFFFAOYSA-N

> <Agonist>
0.0412

> <Antagonist>
0.0

> <Binding>
0.0412

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
337.261383899335

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
337.261383899335

$$$$
12474
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  1  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 14  4  0  0  0  0
 23 24  1  0  0  0  0
 13 25  2  0  0  0  0
M  END
> <CERAPP_ID>
12474

> <CASRN>
117-99-7

> <Name>
2-Hydroxybenzophenone

> <Canonical>
Oc1ccccc1C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H

> <InChI Key>
HJIAMFHSAAEUKR-UHFFFAOYSA-N

> <Agonist>
0.041

> <Antagonist>
0.0

> <Binding>
0.041

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
339.309783057665

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
339.309783057665

$$$$
13513
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.2144    0.5857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  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
 23 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  4  0  0  0  0
 40 20  4  0  0  0  0
M  END
> <CERAPP_ID>
13513

> <CASRN>
333-41-5

> <Name>
Diazinon

> <Canonical>
Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <InChI Key>
FHIVAFMUCKRCQO-UHFFFAOYSA-N

> <Agonist>
0.041

> <Antagonist>
0.0

> <Binding>
0.041

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
339.309783057665

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
339.309783057665

$$$$
14824
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  2  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
14824

> <CASRN>
645-56-7

> <Name>
4-Propylphenol

> <Canonical>
CCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

> <InChI Key>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

> <Agonist>
0.0403

> <Antagonist>
0.0

> <Binding>
0.0403

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
346.479180111821

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
346.479180111821

$$$$
11492
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    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
   -1.5035   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    2.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  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
 23 27  4  0  0  0  0
 27  1  4  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11492

> <CASRN>
96-83-3

> <Name>
Iopanoic acid

> <Canonical>
CCC(Cc1c(I)cc(I)c(N)c1I)C(O)=O

> <InChI Code>
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

> <InChI Key>
OIRFJRBSRORBCM-UHFFFAOYSA-N

> <Agonist>
0.0399

> <Antagonist>
0.0

> <Binding>
0.0399

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
350.575978428481

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
350.575978428481

$$$$
20482
  -INDIGO-02281413432D

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    4.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    5.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    2.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -0.7035    0.0000 H   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
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    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    4.5857    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 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
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29  1  4  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  4  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  2  0  0  0  0
 37 44  4  0  0  0  0
 44  1  4  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <CERAPP_ID>
20482

> <CASRN>
21145-77-7

> <Name>
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin

> <Canonical>
Cc1cc2c(cc1C(C)=O)C(C)(C)CC(C)C2(C)C

> <InChI Code>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

> <InChI Key>
DNRJTBAOUJJKDY-UHFFFAOYSA-N

> <Agonist>
0.0398

> <Antagonist>
0.0

> <Binding>
0.0398

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
351.600178007646

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
351.600178007646

$$$$
21813
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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    3.3569    0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -1.6001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
> <CERAPP_ID>
21813

> <CASRN>
35400-43-2

> <Name>
Sulprofos

> <Canonical>
CSc1ccc(cc1)OP(=S)(OCC)SCCC

> <InChI Code>
InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3

> <InChI Key>
JXHJNEJVUNHLKO-UHFFFAOYSA-N

> <Agonist>
0.0395

> <Antagonist>
0.0

> <Binding>
0.0395

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
354.672776745142

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
354.672776745142

$$$$
11113
  -INDIGO-02281413432D

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 16  1  4  0  0  0  0
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 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11113

> <CASRN>
88-04-0

> <Name>
4-Chloro-3,5-dimethylphenol

> <Canonical>
Cc1cc(O)cc(C)c1Cl

> <InChI Code>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <InChI Key>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <Agonist>
0.0394

> <Antagonist>
0.0

> <Binding>
0.0394

> <Agonist_Class>
1

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0

> <Binding_Class>
1

> <Agonist (AC50)>
355.696976324307

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
355.696976324307

$$$$
11052
  -INDIGO-02281413432D

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 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
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 15 16  4  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11052

> <CASRN>
86-30-6

> <Name>
N-Nitrosodiphenylamine

> <Canonical>
O=NN(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <InChI Key>
UBUCNCOMADRQHX-UHFFFAOYSA-N

> <Agonist>
0.0393

> <Antagonist>
0.0

> <Binding>
0.0393

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
356.721175903472

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
356.721175903472

$$$$
14025
  -INDIGO-02281413432D

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 11  5  4  0  0  0  0
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M  END
> <CERAPP_ID>
14025

> <CASRN>
525-82-6

> <Name>
Flavone

> <Canonical>
O=C1C=C(Oc2ccccc21)c1ccccc1

> <InChI Code>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <InChI Key>
VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <Agonist>
0.0389

> <Antagonist>
0.0

> <Binding>
0.0389

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
360.817974220133

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
360.817974220133

$$$$
10929
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10929

> <CASRN>
81-90-3

> <Name>
Phenolphthalin

> <Canonical>
OC(=O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)

> <InChI Key>
FFFPYJTVNSSLBQ-UHFFFAOYSA-N

> <Agonist>
0.0375

> <Antagonist>
0.0

> <Binding>
0.0375

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
375.156768328445

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
375.156768328445

$$$$
10989
  -INDIGO-02281413432D

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 34 50  1  0  0  0  0
M  END
> <CERAPP_ID>
10989

> <CASRN>
84-61-7

> <Name>
Dicyclohexyl phthalate

> <Canonical>
O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1

> <InChI Code>
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

> <InChI Key>
VOWAEIGWURALJQ-UHFFFAOYSA-N

> <Agonist>
0.0374

> <Antagonist>
0.0

> <Binding>
0.0374

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
376.18096790761

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
376.18096790761

$$$$
10181
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10181

> <CASRN>
55-98-1

> <Name>
Busulfan

> <Canonical>
CS(=O)(=O)OCCCCOS(C)(=O)=O

> <InChI Code>
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

> <InChI Key>
COVZYZSDYWQREU-UHFFFAOYSA-N

> <Agonist>
0.0368

> <Antagonist>
0.0

> <Binding>
0.0368

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
382.326165382601

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
382.326165382601

$$$$
12525
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12525

> <CASRN>
119-61-9

> <Name>
Benzophenone

> <Canonical>
O=C(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <InChI Key>
RWCCWEUUXYIKHB-UHFFFAOYSA-N

> <Agonist>
0.0363

> <Antagonist>
0.0

> <Binding>
0.0363

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
387.447163278427

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
387.447163278427

$$$$
15130
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   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
  3  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
  2  8  1  0  0  0  0
  8  9  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
  2 13  1  0  0  0  0
M  END
> <CERAPP_ID>
15130

> <CASRN>
868-85-9

> <Name>
Dimethyl hydrogen phosphite

> <Canonical>
COP(=O)OC

> <InChI Code>
InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3

> <InChI Key>
HZCDANOFLILNSA-UHFFFAOYSA-N

> <Agonist>
0.0354

> <Antagonist>
0.0887

> <Binding>
0.0887

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
396.664959490913

> <Antagonist (AC50)>
104.510980651755

> <Binding (AC50)>
104.510980651755

$$$$
12531
  -INDIGO-02281413432D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    3.2000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  4  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  4  0  0  0  0
 31 17  4  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12531

> <CASRN>
119-93-7

> <Name>
3,3'-Dimethylbenzidine

> <Canonical>
Cc1cc(ccc1N)-c1cc(C)c(N)cc1

> <InChI Code>
InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

> <InChI Key>
NUIURNJTPRWVAP-UHFFFAOYSA-N

> <Agonist>
0.0351

> <Antagonist>
0.0

> <Binding>
0.0351

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
399.737558228408

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
399.737558228408

$$$$
25284
  -INDIGO-02281413432D

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.8254    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    3.4357   -2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -4.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    0.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.1072    0.0000 H   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
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  7  9  4  0  0  0  0
  9  3  4  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36  1  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <CERAPP_ID>
25284

> <CASRN>
125116-23-6

> <Name>
Metconazole

> <Canonical>
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

> <InChI Key>
XWPZUHJBOLQNMN-UHFFFAOYSA-N

> <Agonist>
0.033

> <Antagonist>
0.0

> <Binding>
0.033

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
421.245749390876

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
421.245749390876

$$$$
10494
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10494

> <CASRN>
68-26-8

> <Name>
Retinol

> <Canonical>
CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO

> <InChI Code>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <InChI Key>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

> <Agonist>
0.0319

> <Antagonist>
0.0

> <Binding>
0.0319

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
432.511944761693

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
432.511944761693

$$$$
11297
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11297

> <CASRN>
92-68-2

> <Name>
4-Cyclohexylcyclohexanone

> <Canonical>
O=C1CCC(CC1)C1CCCCC1

> <InChI Code>
InChI=1S/C12H20O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11H,1-9H2

> <InChI Key>
JLYNSPSTPQAEAX-UHFFFAOYSA-N

> <Agonist>
0.0313

> <Antagonist>
0.0

> <Binding>
0.0313

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
438.657142236684

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
438.657142236684

$$$$
23323
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23323

> <CASRN>
66575-29-9

> <Name>
Forskolin

> <Canonical>
CC1(C)CCC(O)C2(C)C1C(O)C(OC(C)=O)C1(C)OC(C)(CC(=O)C12O)C=C

> <InChI Code>
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3

> <InChI Key>
OHCQJHSOBUTRHG-UHFFFAOYSA-N

> <Agonist>
0.0308

> <Antagonist>
0.0

> <Binding>
0.0308

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
443.778140132509

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
443.778140132509

$$$$
14308
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    2.7712    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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  1 18  2  0  0  0  0
  1 19  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 22 39  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <CERAPP_ID>
14308

> <CASRN>
563-12-2

> <Name>
Ethion

> <Canonical>
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

> <InChI Key>
RIZMRRKBZQXFOY-UHFFFAOYSA-N

> <Agonist>
0.0305

> <Antagonist>
0.0025

> <Binding>
0.0305

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
446.850738870005

> <Antagonist (AC50)>
6140.61557821905

> <Binding (AC50)>
446.850738870005

$$$$
11849
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
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    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.3856    0.0000 H   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
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 20  4  0  0  0  0
 20 10  4  0  0  0  0
 20 21  1  0  0  0  0
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  6 28  1  0  0  0  0
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  4 32  1  0  0  0  0
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  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
11849

> <CASRN>
104-40-5

> <Name>
4-Nonylphenol

> <Canonical>
CCCCCCCCCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

> <InChI Key>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

> <Agonist>
0.0304

> <Antagonist>
0.0

> <Binding>
0.0304

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
447.87493844917

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
447.87493844917

$$$$
10404
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <CERAPP_ID>
10404

> <CASRN>
144-62-7

> <Name>
Oxalic acid

> <Canonical>
OC(=O)C(O)=O

> <InChI Code>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

> <InChI Key>
MUBZPKHOEPUJKR-UHFFFAOYSA-N

> <Agonist>
0.0302

> <Antagonist>
0.0518

> <Binding>
0.0518

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
449.9233376075

> <Antagonist (AC50)>
228.696228507829

> <Binding (AC50)>
228.696228507829

$$$$
12101
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
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    3.0070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6841    0.0660    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12101

> <CASRN>
108-83-8

> <Name>
Diisobutyl ketone

> <Canonical>
CC(C)CC(=O)CC(C)C

> <InChI Code>
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

> <InChI Key>
PTTPXKJBFFKCEK-UHFFFAOYSA-N

> <Agonist>
0.03

> <Antagonist>
0.0

> <Binding>
0.03

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
451.971736765831

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
451.971736765831

$$$$
13164
  -INDIGO-02281413432D

 61 60  0  0  0  0  0  0  0  0999 V2000
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  -16.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9859   -0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2142   -2.1856    0.0000 O   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
  1  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
 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
 20 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
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  1 60  2  0  0  0  0
  1 61  2  0  0  0  0
M  END
> <CERAPP_ID>
13164

> <CASRN>
1120-04-3

> <Name>
Octadecyl sulfate sodium salt

> <Canonical>
CCCCCCCCCCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C18H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h2-18H2,1H3,(H,19,20,21)

> <InChI Key>
HVWGGPRWKSHASF-UHFFFAOYSA-N

> <Agonist>
0.03

> <Antagonist>
0.0

> <Binding>
0.03

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
451.971736765831

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
451.971736765831

$$$$
15640
  -INDIGO-02281413432D

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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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 30  4  0  0  0  0
 39 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  4  0  0  0  0
 43 44  1  0  0  0  0
 43 45  4  0  0  0  0
 45 46  1  0  0  0  0
 45 47  4  0  0  0  0
 47 48  1  0  0  0  0
 47 49  4  0  0  0  0
 49 50  1  0  0  0  0
 49 51  4  0  0  0  0
 51 42  4  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <CERAPP_ID>
15640

> <CASRN>
1241-94-7

> <Name>
2-Ethylhexyl diphenyl phosphate

> <Canonical>
CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCCC

> <InChI Code>
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

> <InChI Key>
CGSLYBDCEGBZCG-UHFFFAOYSA-N

> <Agonist>
0.03

> <Antagonist>
0.0

> <Binding>
0.03

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
451.971736765831

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
451.971736765831

$$$$
11736
  -INDIGO-02281413432D

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 19 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
11736

> <CASRN>
101-83-7

> <Name>
Dicyclohexylamine

> <Canonical>
C1CCCCC1NC1CCCCC1

> <InChI Code>
InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2

> <InChI Key>
XBPCUCUWBYBCDP-UHFFFAOYSA-N

> <Agonist>
0.0294

> <Antagonist>
0.0

> <Binding>
0.0294

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
458.116934240822

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
458.116934240822

$$$$
13664
  -INDIGO-02281413432D

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  5  6  1  0  0  0  0
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M  END
> <CERAPP_ID>
13664

> <CASRN>
451-40-1

> <Name>
1,2-Diphenylethanone

> <Canonical>
O=C(Cc1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

> <InChI Key>
OTKCEEWUXHVZQI-UHFFFAOYSA-N

> <Agonist>
0.0294

> <Antagonist>
0.0

> <Binding>
0.0294

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
458.116934240822

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
458.116934240822

$$$$
21652
  -INDIGO-02281413432D

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 29  2  4  0  0  0  0
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M  END
> <CERAPP_ID>
21652

> <CASRN>
33228-45-4

> <Name>
4-Hexylaniline

> <Canonical>
CCCCCCc1ccc(N)cc1

> <InChI Code>
InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3

> <InChI Key>
OVEMTTZEBOCJDV-UHFFFAOYSA-N

> <Agonist>
0.0293

> <Antagonist>
0.0785

> <Binding>
0.0785

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
459.141133819987

> <Antagonist (AC50)>
133.07520305185

> <Binding (AC50)>
133.07520305185

$$$$
16678
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16678

> <CASRN>
2467-02-9

> <Name>
Bisphenol F

> <Canonical>
Oc1ccccc1Cc1ccccc1O

> <InChI Code>
InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2

> <InChI Key>
MQCPOLNSJCWPGT-UHFFFAOYSA-N

> <Agonist>
0.0289

> <Antagonist>
0.0

> <Binding>
0.0289

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
463.237932136647

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
463.237932136647

$$$$
16587
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16587

> <CASRN>
2396-68-1

> <Name>
4-tert-Butylbenzenethiol

> <Canonical>
CC(C)(C)c1ccc(S)cc1

> <InChI Code>
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <InChI Key>
GNXBFFHXJDZGEK-UHFFFAOYSA-N

> <Agonist>
0.0284

> <Antagonist>
0.0

> <Binding>
0.0284

> <Agonist_Class>
1

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0

> <Binding_Class>
1

> <Agonist (AC50)>
468.358930032473

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
468.358930032473

$$$$
12462
  -INDIGO-02281413432D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6550    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    2.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -1.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -1.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -2.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 H   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  5  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  4  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 18  4  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12462

> <CASRN>
117-39-5

> <Name>
Quercetin

> <Canonical>
Oc1cc2OC(c3cc(O)c(O)cc3)C(=O)C(=O)c2c(O)c1

> <InChI Code>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H

> <InChI Key>
UMVWYQXKBPJMOF-UHFFFAOYSA-N

> <Agonist>
0.026

> <Antagonist>
0.0

> <Binding>
0.026

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
492.939719932436

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
492.939719932436

$$$$
12038
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   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
  1  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
  5  8  1  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
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12038

> <CASRN>
107-88-0

> <Name>
1,3-Butanediol

> <Canonical>
CC(O)CCO

> <InChI Code>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <InChI Key>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

> <Agonist>
0.0249

> <Antagonist>
0.0

> <Binding>
0.0249

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
517.249002497637

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
517.249002497637

$$$$
12488
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    3.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999   -1.3856    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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12488

> <CASRN>
118-58-1

> <Name>
Benzyl salicylate

> <Canonical>
Oc1ccccc1C(=O)OCc1ccccc1

> <InChI Code>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

> <InChI Key>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

> <Agonist>
0.0239

> <Antagonist>
0.0

> <Binding>
0.0239

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
559.252751563706

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
559.252751563706

$$$$
10901
  -INDIGO-02281413432D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    0.8710   -1.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.8000    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  5  4  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
10901

> <CASRN>
82385-42-0

> <Name>
Sodium saccharin hydrate

> <Canonical>
O=C1NS(=O)(=O)c2ccccc12

> <InChI Code>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <InChI Key>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <Agonist>
0.0224

> <Antagonist>
0.0

> <Binding>
0.0224

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
622.258375162809

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
622.258375162809

$$$$
19466
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
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   -5.9395    1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869    0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4432    2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208    4.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    4.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    3.5480    0.0000 H   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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
  4 31  2  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
19466

> <CASRN>
13071-79-9

> <Name>
Terbufos

> <Canonical>
CC(C)(C)SCSP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

> <InChI Key>
XLNZEKHULJKQBA-UHFFFAOYSA-N

> <Agonist>
0.0223

> <Antagonist>
0.0

> <Binding>
0.0223

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
626.458750069416

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
626.458750069416

$$$$
11516
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  7 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  2  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11516

> <CASRN>
97-53-0

> <Name>
Eugenol

> <Canonical>
COc1cc(CC=C)ccc1O

> <InChI Code>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <InChI Key>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <Agonist>
0.0222

> <Antagonist>
0.0

> <Binding>
0.0222

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
630.659124976023

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
630.659124976023

$$$$
12010
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    0.0000 Cl  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
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <CERAPP_ID>
12010

> <CASRN>
107-30-2

> <Name>
Chloromethyl methyl ether

> <Canonical>
COCCl

> <InChI Code>
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3

> <InChI Key>
XJUZRXYOEPSWMB-UHFFFAOYSA-N

> <Agonist>
0.0217

> <Antagonist>
0.0

> <Binding>
0.0217

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
651.660999509058

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
651.660999509058

$$$$
12466
  -INDIGO-02281413432D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9  3  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  2  1  0  0  0  0
 21 12  4  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12466

> <CASRN>
117-79-3

> <Name>
2-Aminoanthraquinone

> <Canonical>
Nc1cc2c(cc1)C(=O)c1ccccc1C2=O

> <InChI Code>
InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2

> <InChI Key>
XOGPDSATLSAZEK-UHFFFAOYSA-N

> <Agonist>
0.0217

> <Antagonist>
0.0

> <Binding>
0.0217

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
651.660999509058

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
651.660999509058

$$$$
12959
  -INDIGO-02281413432D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  1  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12959

> <CASRN>
135-19-3

> <Name>
2-Naphthalenol

> <Canonical>
Oc1cc2ccccc2cc1

> <InChI Code>
InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

> <InChI Key>
JWAZRIHNYRIHIV-UHFFFAOYSA-N

> <Agonist>
0.0215

> <Antagonist>
0.0

> <Binding>
0.0215

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
660.061749322272

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
660.061749322272

$$$$
16376
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   -1.3857    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.8000    0.0000 H   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  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 17  4  0  0  0  0
 28 29  1  0  0  0  0
  4 30  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  CHG  2  23   1  24  -1
M  END
> <CERAPP_ID>
16376

> <CASRN>
2104-64-5

> <Name>
O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate

> <Canonical>
CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1

> <InChI Code>
InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

> <InChI Key>
AIGRXSNSLVJMEA-UHFFFAOYSA-N

> <Agonist>
0.021

> <Antagonist>
0.00227

> <Binding>
0.021

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
681.063623855306

> <Antagonist (AC50)>
6961.77796821504

> <Binding (AC50)>
681.063623855306

$$$$
11147
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 H   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
    1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  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
  1 15  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <CERAPP_ID>
11147

> <CASRN>
88-75-5

> <Name>
2-Nitrophenol

> <Canonical>
[O-][N+](=O)c1ccccc1O

> <InChI Code>
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

> <InChI Key>
IQUPABOKLQSFBK-UHFFFAOYSA-N

> <Agonist>
0.021

> <Antagonist>
0.0

> <Binding>
0.021

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
681.063623855306

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
681.063623855306

$$$$
12424
  -INDIGO-02281413432D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    0.0001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
  4 29  2  0  0  0  0
  2 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36  1  4  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <CERAPP_ID>
12424

> <CASRN>
115-86-6

> <Name>
Triphenyl phosphate

> <Canonical>
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

> <InChI Key>
XZZNDPSIHUTMOC-UHFFFAOYSA-N

> <Agonist>
0.0209

> <Antagonist>
0.00105

> <Binding>
0.0209

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
685.263998761913

> <Antagonist (AC50)>
36022.6814619349

> <Binding (AC50)>
685.263998761913

$$$$
24796
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  2  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <CERAPP_ID>
24796

> <CASRN>
98730-04-2

> <Name>
Benoxacor

> <Canonical>
CC1COc2ccccc2N1C(=O)C(Cl)Cl

> <InChI Code>
InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3

> <InChI Key>
PFJJMJDEVDLPNE-UHFFFAOYSA-N

> <Agonist>
0.0203

> <Antagonist>
0.0

> <Binding>
0.0203

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
710.466248201554

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
710.466248201554

$$$$
17862
  -INDIGO-02281413432D

 80 79  0  0  0  0  0  0  0  0999 V2000
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    9.4784   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0542   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6297   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055   -2.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 38  1  0  0  0  0
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  1 57  1  0  0  0  0
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 57 78  1  0  0  0  0
  1 79  1  0  0  0  0
  1 80  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
17862

> <CASRN>
5137-55-3

> <Name>
Methyltrioctylammonium chloride

> <Canonical>
C[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC

> <InChI Code>
InChI=1S/C25H54N/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-25H2,1-4H3/q+1

> <InChI Key>
ZUZLIXGTXQBUDC-UHFFFAOYSA-N

> <Agonist>
0.0201

> <Antagonist>
0.0

> <Binding>
0.0201

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
718.866998014768

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
718.866998014768

$$$$
18242
  -INDIGO-02281413432D

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  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
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  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <CERAPP_ID>
18242

> <CASRN>
6259-76-3

> <Name>
Hexyl salicylate

> <Canonical>
CCCCCCOc1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

> <InChI Key>
BVLVGYXYGXOSOG-UHFFFAOYSA-N

> <Agonist>
0.0198

> <Antagonist>
0.0

> <Binding>
0.0198

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
731.468122734589

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
731.468122734589

$$$$
25641
  -INDIGO-02281413432D

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 12  1  4  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  1  4  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 27 49  1  0  0  0  0
  7 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END
> <CERAPP_ID>
25641

> <CASRN>
155990-20-8

> <Name>
SR271425

> <Canonical>
COc1ccc2Sc3c(c(ccc3CNC=O)NCCN(CC)CC)C(=O)c2c1

> <InChI Code>
InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)

> <InChI Key>
GWLFIMOOGVXSMZ-UHFFFAOYSA-N

> <Agonist>
0.0195

> <Antagonist>
0.0

> <Binding>
0.0195

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
744.06924745441

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
744.06924745441

$$$$
12990
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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   -5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  2  4  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12990

> <CASRN>
136-77-6

> <Name>
4-Hexylresorcinol

> <Canonical>
CCCCCCc1ccc(O)cc1O

> <InChI Code>
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

> <InChI Key>
WFJIVOKAWHGMBH-UHFFFAOYSA-N

> <Agonist>
0.0194

> <Antagonist>
0.0

> <Binding>
0.0194

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
748.269622361016

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
748.269622361016

$$$$
14517
  -INDIGO-02281413432D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 O   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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
  5 14  1  0  0  0  0
  1 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 24 36  2  0  0  0  0
M  END
> <CERAPP_ID>
14517

> <CASRN>
605-45-8

> <Name>
Diisopropyl phthalate

> <Canonical>
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C

> <InChI Code>
InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3

> <InChI Key>
QWDBCIAVABMJPP-UHFFFAOYSA-N

> <Agonist>
0.0191

> <Antagonist>
0.0

> <Binding>
0.0191

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
760.870747080837

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
760.870747080837

$$$$
16162
  -INDIGO-02281413432D

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   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <CERAPP_ID>
16162

> <CASRN>
1825-21-4

> <Name>
Pentachloroanisole

> <Canonical>
COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <InChI Code>
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3

> <InChI Key>
BBABSCYTNHOKOG-UHFFFAOYSA-N

> <Agonist>
0.0187

> <Antagonist>
0.0

> <Binding>
0.0187

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
777.672246707265

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
777.672246707265

$$$$
21696
  -INDIGO-02281413432D

 45 45  0  0  0  0  0  0  0  0999 V2000
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   -6.4000    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  18   1  20  -1  43   1  45  -1
M  END
> <CERAPP_ID>
21696

> <CASRN>
33820-53-0

> <Name>
Isopropalin

> <Canonical>
CC(C)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O

> <InChI Code>
InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3

> <InChI Key>
NEKOXWSIMFDGMA-UHFFFAOYSA-N

> <Agonist>
0.0184

> <Antagonist>
0.00983

> <Binding>
0.0184

> <Agonist_Class>
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> <Agonist (AC50)>
790.273371427085

> <Antagonist (AC50)>
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> <Binding (AC50)>
790.273371427085

$$$$
25720
  -INDIGO-02281413432D

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  1 48  1  0  0  0  0
M  END
> <CERAPP_ID>
25720

> <CASRN>
171866-31-2

> <Name>
CP-283097

> <Canonical>
Oc1cc2OCC(C(O)c2cc1)N1CCC(O)(CC1)c1ccc(F)cc1

> <InChI Code>
InChI=1S/C20H22FNO4/c21-14-3-1-13(2-4-14)20(25)7-9-22(10-8-20)17-12-26-18-11-15(23)5-6-16(18)19(17)24/h1-6,11,17,19,23-25H,7-10,12H2

> <InChI Key>
JGYVZUCCBOVDJE-UHFFFAOYSA-N

> <Agonist>
0.0181

> <Antagonist>
0.0

> <Binding>
0.0181

> <Agonist_Class>
1

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1

> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
802.874496146906

$$$$
25205
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25205

> <CASRN>
120511-73-1

> <Name>
Anastrozole

> <Canonical>
CC(C)(C#N)c1cc(C[n]2c[n]c[n]2)cc(c1)C(C)(C)C#N

> <InChI Code>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <InChI Key>
YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <Agonist>
0.0176

> <Antagonist>
0.0

> <Binding>
0.0176

> <Agonist_Class>
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> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
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$$$$
25491
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25491

> <CASRN>
143390-89-0

> <Name>
Kresoxim-methyl

> <Canonical>
Cc1ccccc1OCc1ccccc1C(=NOC)C(=O)OC

> <InChI Code>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+

> <InChI Key>
ZOTBXTZVPHCKPN-HTXNQAPBSA-N

> <Agonist>
0.0171

> <Antagonist>
0.0399

> <Binding>
0.0399

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
844.878245212975

> <Antagonist (AC50)>
350.575978428481

> <Binding (AC50)>
350.575978428481

$$$$
22108
  -INDIGO-02281413432D

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  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
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M  CHG  4  15   1  17  -1  37   1  39  -1
M  END
> <CERAPP_ID>
22108

> <CASRN>
40487-42-1

> <Name>
Pendimethalin

> <Canonical>
Cc1c(c(NC(CC)CC)c(cc1C)[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

> <InChI Key>
CHIFOSRWCNZCFN-UHFFFAOYSA-N

> <Agonist>
0.0169

> <Antagonist>
4.4E-4

> <Binding>
0.0169

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
853.278995026189

> <Antagonist (AC50)>
79038.6330750135

> <Binding (AC50)>
853.278995026189

$$$$
24628
  -INDIGO-02281413432D

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 41  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
24628

> <CASRN>
90357-06-5

> <Name>
Bicalutamide

> <Canonical>
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(c(cc1)C#N)C(F)(F)F

> <InChI Code>
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

> <InChI Key>
LKJPYSCBVHEWIU-UHFFFAOYSA-N

> <Agonist>
0.0169

> <Antagonist>
0.0868

> <Binding>
0.0868

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
853.278995026189

> <Antagonist (AC50)>
109.831767177263

> <Binding (AC50)>
109.831767177263

$$$$
16694
  -INDIGO-02281413432D

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    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  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
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 12 15  1  0  0  0  0
  9 16  4  0  0  0  0
 16  1  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
16694

> <CASRN>
2491-38-5

> <Name>
2-Bromo-4-hydroxyacetophenone

> <Canonical>
Oc1ccc(cc1)C(=O)CBr

> <InChI Code>
InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2

> <InChI Key>
LJYOFQHKEWTQRH-UHFFFAOYSA-N

> <Agonist>
0.0168

> <Antagonist>
0.0

> <Binding>
0.0168

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
857.479369932796

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
857.479369932796

$$$$
10255
  -INDIGO-02281413432D

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  1  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 25  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 22  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 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
 51  1  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <CERAPP_ID>
10255

> <CASRN>
57-83-0

> <Name>
Progesterone

> <Canonical>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C

> <InChI Code>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3

> <InChI Key>
RJKFOVLPORLFTN-UHFFFAOYSA-N

> <Agonist>
0.0167

> <Antagonist>
0.0

> <Binding>
0.0167

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
861.679744839403

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
861.679744839403

$$$$
12071
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  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
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  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
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12071

> <CASRN>
108-38-3

> <Name>
1,3-Dimethylbenzene

> <Canonical>
Cc1cc(C)ccc1

> <InChI Code>
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

> <InChI Key>
IVSZLXZYQVIEFR-UHFFFAOYSA-N

> <Agonist>
0.0166

> <Antagonist>
0.0

> <Binding>
0.0166

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
865.88011974601

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
865.88011974601

$$$$
12279
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
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    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12279

> <CASRN>
111-71-7

> <Name>
Heptanal

> <Canonical>
CCCCCCC=O

> <InChI Code>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

> <InChI Key>
FXHGMKSSBGDXIY-UHFFFAOYSA-N

> <Agonist>
0.0166

> <Antagonist>
0.0

> <Binding>
0.0166

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
865.88011974601

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
865.88011974601

$$$$
12553
  -INDIGO-02281413432D

 48 49  0  0  0  0  0  0  0  0999 V2000
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  -11.0852    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0853   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8564   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5713   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3568    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 25  4  0  0  0  0
 34 35  1  0  0  0  0
 24 36  2  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <CERAPP_ID>
12553

> <CASRN>
120-56-9

> <Name>
Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dibenzoate

> <Canonical>
O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2

> <InChI Key>
AHSGHEXYEABOKT-UHFFFAOYSA-N

> <Agonist>
0.0163

> <Antagonist>
0.0

> <Binding>
0.0163

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
878.481244465831

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
878.481244465831

$$$$
13181
  -INDIGO-02281413432D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   -1.1891    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1966    3.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3460    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  4  0  0  0  0
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  6  7  4  0  0  0  0
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  8 10  4  0  0  0  0
 10  4  4  0  0  0  0
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 22 12  4  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 24  4  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36  1  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <CERAPP_ID>
13181

> <CASRN>
143-74-8

> <Name>
Phenol red

> <Canonical>
Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H

> <InChI Key>
BELBBZDIHDAJOR-UHFFFAOYSA-N

> <Agonist>
0.0157

> <Antagonist>
0.0

> <Binding>
0.0157

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
903.683493905472

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
903.683493905472

$$$$
11302
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  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
 13 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  8  4  0  0  0  0
 19 20  1  0  0  0  0
  7 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  2  4  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11302

> <CASRN>
92-87-5

> <Name>
Benzidine

> <Canonical>
Nc1ccc(cc1)-c1ccc(N)cc1

> <InChI Code>
InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

> <InChI Key>
HFACYLZERDEVSX-UHFFFAOYSA-N

> <Agonist>
0.0157

> <Antagonist>
0.0

> <Binding>
0.0157

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
903.683493905472

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
903.683493905472

$$$$
10560
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    0.2779    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    2.6042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10560

> <CASRN>
72-55-9

> <Name>
p,p'-DDE

> <Canonical>
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

> <InChI Key>
UCNVFOCBFJOQAL-UHFFFAOYSA-N

> <Agonist>
0.0155

> <Antagonist>
0.0

> <Binding>
0.0155

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
912.084243718686

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
912.084243718686

$$$$
10780
  -INDIGO-02281413432D

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  3 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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  1 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <CERAPP_ID>
10780

> <CASRN>
78-63-7

> <Name>
2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane

> <Canonical>
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C

> <InChI Code>
InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3

> <InChI Key>
DMWVYCCGCQPJEA-UHFFFAOYSA-N

> <Agonist>
0.0155

> <Antagonist>
0.0

> <Binding>
0.0155

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
912.084243718686

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
912.084243718686

$$$$
25354
  -INDIGO-02281413432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25354

> <CASRN>
131341-86-1

> <Name>
Fludioxonil

> <Canonical>
N#Cc1c[nH]cc1-c1cccc2OC(F)(F)Oc21

> <InChI Code>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

> <InChI Key>
MUJOIMFVNIBMKC-UHFFFAOYSA-N

> <Agonist>
0.015

> <Antagonist>
0.0

> <Binding>
0.015

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
933.08611825172

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
933.08611825172

$$$$
13677
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
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 11  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
13677

> <CASRN>
460-00-4

> <Name>
p-Bromofluorobenzene

> <Canonical>
Fc1ccc(Br)cc1

> <InChI Code>
InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H

> <InChI Key>
AITNMTXHTIIIBB-UHFFFAOYSA-N

> <Agonist>
0.015

> <Antagonist>
0.0

> <Binding>
0.015

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
933.08611825172

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
933.08611825172

$$$$
11771
  -INDIGO-02281413432D

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    3.2000   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    1.6000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  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
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 12 15  1  0  0  0  0
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  9 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
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 19 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
  9 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11771

> <CASRN>
102-76-1

> <Name>
Triacetin

> <Canonical>
CC(=O)OC(COC(C)=O)COC(C)=O

> <InChI Code>
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

> <InChI Key>
URAYPUMNDPQOKB-UHFFFAOYSA-N

> <Agonist>
0.0148

> <Antagonist>
0.0

> <Binding>
0.0148

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
941.486868064934

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
941.486868064934

$$$$
25705
  -INDIGO-02281413432D

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 21  9  4  0  0  0  0
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 30  7  4  0  0  0  0
  6 31  4  0  0  0  0
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 33  1  4  0  0  0  0
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 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <CERAPP_ID>
25705

> <CASRN>
169590-42-5

> <Name>
Celecoxib

> <Canonical>
Cc1ccc(cc1)-c1cc([n][n]1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F

> <InChI Code>
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

> <InChI Key>
RZEKVGVHFLEQIL-UHFFFAOYSA-N

> <Agonist>
0.0145

> <Antagonist>
0.0

> <Binding>
0.0145

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
954.087992784755

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
954.087992784755

$$$$
22160
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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 31  1  4  0  0  0  0
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  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <CERAPP_ID>
22160

> <CASRN>
41481-66-7

> <Name>
4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]

> <Canonical>
C=CCc1cc(ccc1O)S(=O)(=O)c1cc(CC=C)c(O)cc1

> <InChI Code>
InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

> <InChI Key>
MTMKZABGIQJAEX-UHFFFAOYSA-N

> <Agonist>
0.0145

> <Antagonist>
0.0

> <Binding>
0.0145

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
954.087992784755

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
954.087992784755

$$$$
16236
  -INDIGO-02281413432D

 38 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16236

> <CASRN>
1929-73-3

> <Name>
2,4-D-Butotyl

> <Canonical>
CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3

> <InChI Key>
ZMWGIGHRZQTQRE-UHFFFAOYSA-N

> <Agonist>
0.0139

> <Antagonist>
0.0

> <Binding>
0.0139

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
979.290242224396

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
979.290242224396

$$$$
12405
  -INDIGO-02281413432D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8109   -2.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -3.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -4.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -3.6944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.2006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.3994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    2.0944    0.0000 Cl  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
   -0.2858    1.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    2.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.9404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -2.5404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.1743    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <CERAPP_ID>
12405

> <CASRN>
115-29-7

> <Name>
Endosulfan

> <Canonical>
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <InChI Code>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <InChI Key>
RDYMFSUJUZBWLH-UHFFFAOYSA-N

> <Agonist>
0.0136

> <Antagonist>
0.0

> <Binding>
0.0136

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
991.891366944217

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
991.891366944217

$$$$
11860
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11860

> <CASRN>
14371-10-9

> <Name>
trans-Cinnamaldehyde

> <Canonical>
O=CC=Cc1ccccc1

> <InChI Code>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

> <InChI Key>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

> <Agonist>
0.0136

> <Antagonist>
0.0

> <Binding>
0.0136

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
991.891366944217

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
991.891366944217

$$$$
11377
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 O   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  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 20  4  0  0  0  0
 29 30  1  0  0  0  0
  1 31  2  0  0  0  0
M  END
> <CERAPP_ID>
11377

> <CASRN>
94-47-3

> <Name>
2-Phenylethyl benzoate

> <Canonical>
O=C(OCCc1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

> <InChI Key>
OSORMYZMWHVFOZ-UHFFFAOYSA-N

> <Agonist>
0.0133

> <Antagonist>
0.0

> <Binding>
0.0133

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1016.47234799125

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1016.47234799125

$$$$
12046
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
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   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12046

> <CASRN>
107-98-2

> <Name>
1-Methoxy-2-propanol

> <Canonical>
COCC(C)O

> <InChI Code>
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3

> <InChI Key>
ARXJGSRGQADJSQ-UHFFFAOYSA-N

> <Agonist>
0.0132

> <Antagonist>
0.0

> <Binding>
0.0132

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1031.87360910192

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1031.87360910192

$$$$
10224
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
   13.5999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    1.3856    0.0000 H   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
 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  2 49  2  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <CERAPP_ID>
10224

> <CASRN>
57-10-3

> <Name>
Hexadecanoic acid

> <Canonical>
CCCCCCCCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <InChI Key>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <Agonist>
0.0131

> <Antagonist>
0.0

> <Binding>
0.0131

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1047.27487021259

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1047.27487021259

$$$$
12540
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 13  4  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12540

> <CASRN>
120-32-1

> <Name>
Clorophene

> <Canonical>
Oc1ccc(Cl)cc1Cc1ccccc1

> <InChI Code>
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

> <InChI Key>
NCKMMSIFQUPKCK-UHFFFAOYSA-N

> <Agonist>
0.013

> <Antagonist>
0.0

> <Binding>
0.013

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1062.67613132327

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1062.67613132327

$$$$
12812
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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    5.5655   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    0.1478    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
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    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5085   -2.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    2.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.4079    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  2  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
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 16 18  1  0  0  0  0
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 11 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 10  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
  9 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
12812

> <CASRN>
127-51-5

> <Name>
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

> <Canonical>
CC(=CC1C(C)=CCCC1(C)C)C(C)=O

> <InChI Code>
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

> <InChI Key>
JRJBVWJSTHECJK-PKNBQFBNSA-N

> <Agonist>
0.0129

> <Antagonist>
0.0

> <Binding>
0.0129

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1078.07739243394

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1078.07739243394

$$$$
10995
  -INDIGO-02281413432D

 42 42  0  0  0  0  0  0  0  0999 V2000
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   -6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 16  1  0  0  0  0
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 24 26  4  0  0  0  0
 26  1  4  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <CERAPP_ID>
10995

> <CASRN>
84-69-5

> <Name>
Diisobutyl phthalate

> <Canonical>
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C

> <InChI Code>
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

> <InChI Key>
MGWAVDBGNNKXQV-UHFFFAOYSA-N

> <Agonist>
0.0128

> <Antagonist>
0.0317

> <Binding>
0.0317

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1093.47865354461

> <Antagonist (AC50)>
434.560343920023

> <Binding (AC50)>
434.560343920023

$$$$
12626
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3856    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22  1  4  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12626

> <CASRN>
122-39-4

> <Name>
Diphenylamine

> <Canonical>
c1ccccc1Nc1ccccc1

> <InChI Code>
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

> <InChI Key>
DMBHHRLKUKUOEG-UHFFFAOYSA-N

> <Agonist>
0.0125

> <Antagonist>
0.0

> <Binding>
0.0125

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1139.68243687662

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1139.68243687662

$$$$
11402
  -INDIGO-02281413432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4621    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.9561    0.0000 H   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
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   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.8000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  5  4  0  0  0  0
 11 12  1  0  0  0  0
 12  1  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11402

> <CASRN>
95-13-6

> <Name>
Indene

> <Canonical>
C1C=Cc2ccccc21

> <InChI Code>
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

> <InChI Key>
YBYIRNPNPLQARY-UHFFFAOYSA-N

> <Agonist>
0.0124

> <Antagonist>
0.0

> <Binding>
0.0124

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1155.08369798729

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1155.08369798729

$$$$
12598
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.1570    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.8000    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
   -1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5426   -6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.8001    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  4  0  0  0  0
 26 14  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12598

> <CASRN>
121-79-9

> <Name>
Propyl gallate

> <Canonical>
CCCOC(=O)c1cc(O)c(O)c(O)c1

> <InChI Code>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <InChI Key>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <Agonist>
0.0123

> <Antagonist>
0.0

> <Binding>
0.0123

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1170.48495909796

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1170.48495909796

$$$$
12639
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -2.7713    0.0000 H   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12639

> <CASRN>
122-66-7

> <Name>
Hydrazobenzene

> <Canonical>
c1ccccc1NNc1ccccc1

> <InChI Code>
InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H

> <InChI Key>
YBQZXXMEJHZYMB-UHFFFAOYSA-N

> <Agonist>
0.0123

> <Antagonist>
0.0

> <Binding>
0.0123

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1170.48495909796

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1170.48495909796

$$$$
11938
  -INDIGO-02281413432D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
11938

> <CASRN>
4602-84-0

> <Name>
Farnesol

> <Canonical>
CC(C)=CCCC(C)=CCCC(C)=CCO

> <InChI Code>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

> <InChI Key>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

> <Agonist>
0.0123

> <Antagonist>
0.0

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> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1170.48495909796

$$$$
10013
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M  END
> <CERAPP_ID>
10013

> <CASRN>
50-22-6

> <Name>
Corticosterone

> <Canonical>
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(CCC21)C(=O)CO

> <InChI Code>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3

> <InChI Key>
OMFXVFTZEKFJBZ-UHFFFAOYSA-N

> <Agonist>
0.0121

> <Antagonist>
0.0

> <Binding>
0.0121

> <Agonist_Class>
1

> <Antagonist_Class>
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> <Binding_Class>
1

> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
1201.2874813193

$$$$
22943
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22943

> <CASRN>
60168-88-9

> <Name>
Fenarimol

> <Canonical>
OC(c1ccccc1Cl)(c1ccc(Cl)cc1)c1c[n]c[n]c1

> <InChI Code>
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

> <InChI Key>
NHOWDZOIZKMVAI-UHFFFAOYSA-N

> <Agonist>
0.0121

> <Antagonist>
0.0

> <Binding>
0.0121

> <Agonist_Class>
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> <Antagonist_Class>
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> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
1201.2874813193

$$$$
11517
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11517

> <CASRN>
97-54-1

> <Name>
Isoeugenol

> <Canonical>
CC=Cc1cc(OC)c(O)cc1

> <InChI Code>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <InChI Key>
BJIOGJUNALELMI-ONEGZZNKSA-N

> <Agonist>
0.012

> <Antagonist>
0.0

> <Binding>
0.012

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1216.68874242997

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1216.68874242997

$$$$
13982
  -INDIGO-02281413432D

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 26  2  4  0  0  0  0
 26 27  1  0  0  0  0
  8 28  4  0  0  0  0
 28 29  1  0  0  0  0
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 32 35  4  0  0  0  0
 35  7  4  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
13982

> <CASRN>
2321-07-5

> <Name>
Fluorescein

> <Canonical>
Oc1cc2Oc3cc(O)ccc3C3(OC(=O)c4ccccc34)c2cc1

> <InChI Code>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

> <InChI Key>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <Agonist>
0.0118

> <Antagonist>
0.0

> <Binding>
0.0118

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1247.49126465131

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1247.49126465131

$$$$
17747
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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 23  7  4  0  0  0  0
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M  END
> <CERAPP_ID>
17747

> <CASRN>
4707-47-5

> <Name>
Methyl 2,4-dihydroxy-3,6-dimethylbenzoate

> <Canonical>
Cc1c(O)c(C(=O)OC)c(C)cc1O

> <InChI Code>
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

> <InChI Key>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

> <Agonist>
0.0118

> <Antagonist>
0.0

> <Binding>
0.0118

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1247.49126465131

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1247.49126465131

$$$$
10204
  -INDIGO-02281413432D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  3 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10204

> <CASRN>
56-55-3

> <Name>
Benz(a)anthracene

> <Canonical>
c1c2c3ccccc3ccc2cc2ccccc21

> <InChI Code>
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

> <InChI Key>
DXBHBZVCASKNBY-UHFFFAOYSA-N

> <Agonist>
0.0117

> <Antagonist>
0.0

> <Binding>
0.0117

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1262.89252576198

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1262.89252576198

$$$$
25301
  -INDIGO-02281413432D

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 18  8  4  0  0  0  0
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 34  1  1  0  0  0  0
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M  END
> <CERAPP_ID>
25301

> <CASRN>
126833-17-8

> <Name>
Fenhexamid

> <Canonical>
CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl

> <InChI Code>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

> <InChI Key>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

> <Agonist>
0.0116

> <Antagonist>
0.0184

> <Binding>
0.0184

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1278.29378687266

> <Antagonist (AC50)>
790.273371427085

> <Binding (AC50)>
790.273371427085

$$$$
24776
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24776

> <CASRN>
97886-45-8

> <Name>
Dithiopyr

> <Canonical>
CC(C)Cc1c(c([n]c(c1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC

> <InChI Code>
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

> <InChI Key>
YUBJPYNSGLJZPQ-UHFFFAOYSA-N

> <Agonist>
0.0114

> <Antagonist>
0.0

> <Binding>
0.0114

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1309.096309094

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1309.096309094

$$$$
20705
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20705

> <CASRN>
23564-06-9

> <Name>
Thiophanate

> <Canonical>
CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC

> <InChI Code>
InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

> <InChI Key>
YFNCATAIYKQPOO-UHFFFAOYSA-N

> <Agonist>
0.0112

> <Antagonist>
0.0

> <Binding>
0.0112

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1339.89883131534

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1339.89883131534

$$$$
12037
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12037

> <CASRN>
107-87-9

> <Name>
2-Pentanone

> <Canonical>
CCCC(C)=O

> <InChI Code>
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

> <InChI Key>
XNLICIUVMPYHGG-UHFFFAOYSA-N

> <Agonist>
0.0111

> <Antagonist>
0.00337

> <Binding>
0.0111

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1355.30009242601

> <Antagonist (AC50)>
4596.63676218521

> <Binding (AC50)>
1355.30009242601

$$$$
14960
  -INDIGO-02281413432D

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 22 37  4  0  0  0  0
 37 15  4  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
14960

> <CASRN>
744-45-6

> <Name>
Diphenyl isophthalate

> <Canonical>
O=C(Oc1ccccc1)c1cc(ccc1)C(=O)Oc1ccccc1

> <InChI Code>
InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H

> <InChI Key>
FHESUNXRPBHDQM-UHFFFAOYSA-N

> <Agonist>
0.0111

> <Antagonist>
0.0

> <Binding>
0.0111

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1355.30009242601

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1355.30009242601

$$$$
21382
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21382

> <CASRN>
29232-93-7

> <Name>
Pirimiphos-methyl

> <Canonical>
Cc1cc([n]c([n]1)N(CC)CC)OP(=S)(OC)OC

> <InChI Code>
InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

> <InChI Key>
QHOQHJPRIBSPCY-UHFFFAOYSA-N

> <Agonist>
0.0108

> <Antagonist>
0.0

> <Binding>
0.0108

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1401.50387575802

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1401.50387575802

$$$$
12534
  -INDIGO-02281413432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
12534

> <CASRN>
120-12-7

> <Name>
Anthracene

> <Canonical>
c1c2ccccc2cc2ccccc21

> <InChI Code>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

> <InChI Key>
MWPLVEDNUUSJAV-UHFFFAOYSA-N

> <Agonist>
0.0107

> <Antagonist>
0.0

> <Binding>
0.0107

> <Agonist_Class>
1

> <Antagonist_Class>
0

> <Binding_Class>
1

> <Agonist (AC50)>
1416.90513686869

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1416.90513686869

$$$$
12712
  -INDIGO-02281413432D

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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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12712

> <CASRN>
124-07-2

> <Name>
Octanoic acid

> <Canonical>
CCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <InChI Key>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <Agonist>
0.0106

> <Antagonist>
0.0269

> <Binding>
0.0269

> <Agonist_Class>
1

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1432.30639797936

> <Antagonist (AC50)>
483.72192371995

> <Binding (AC50)>
483.72192371995

$$$$
11836
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  2  4  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11836

> <CASRN>
104-13-2

> <Name>
4-Butylaniline

> <Canonical>
CCCCc1ccc(N)cc1

> <InChI Code>
InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3

> <InChI Key>
OGIQUQKNJJTLSZ-UHFFFAOYSA-N

> <Agonist>
0.00983

> <Antagonist>
0.0

> <Binding>
0.00983

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1550.89610853153

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1550.89610853153

$$$$
12060
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.2513    0.0000 H   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 H   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  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
  1  8  1  0  0  0  0
  8  9  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
  8 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
  8 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12060

> <CASRN>
108-21-4

> <Name>
Isopropyl acetate

> <Canonical>
CC(C)OC(C)=O

> <InChI Code>
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

> <InChI Key>
JMMWKPVZQRWMSS-UHFFFAOYSA-N

> <Agonist>
0.0098

> <Antagonist>
0.0

> <Binding>
0.0098

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1555.51648686473

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1555.51648686473

$$$$
12913
  -INDIGO-02281413432D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.7322    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -2.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.3327    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
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5747    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 11  4  0  0  0  0
 17 18  4  0  0  0  0
 18  1  4  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12913

> <CASRN>
132-65-0

> <Name>
Dibenzothiophene

> <Canonical>
c1cccc2[s]c3ccccc3c21

> <InChI Code>
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

> <InChI Key>
IYYZUPMFVPLQIF-UHFFFAOYSA-N

> <Agonist>
0.00976

> <Antagonist>
0.0

> <Binding>
0.00976

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1561.676991309

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1561.676991309

$$$$
11547
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 Cl  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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11547

> <CASRN>
98-07-7

> <Name>
Benzotrichloride

> <Canonical>
ClC(Cl)(Cl)c1ccccc1

> <InChI Code>
InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

> <InChI Key>
XEMRAKSQROQPBR-UHFFFAOYSA-N

> <Agonist>
0.00919

> <Antagonist>
0.0

> <Binding>
0.00919

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1649.46417963982

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1649.46417963982

$$$$
16381
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.9999    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
16381

> <CASRN>
2110-18-1

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

> <Canonical>
C(CCc1cccc[n]1)c1ccccc1

> <InChI Code>
InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2

> <InChI Key>
JJJPNTQYUJPWGQ-UHFFFAOYSA-N

> <Agonist>
0.00901

> <Antagonist>
0.0

> <Binding>
0.00901

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1677.18644963903

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1677.18644963903

$$$$
10141
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 16  4  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10141

> <CASRN>
54-11-5

> <Name>
Nicotine

> <Canonical>
CN1CCCC1c1c[n]ccc1

> <InChI Code>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

> <InChI Key>
SNICXCGAKADSCV-UHFFFAOYSA-N

> <Agonist>
0.00892

> <Antagonist>
0.0

> <Binding>
0.00892

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1691.04758463863

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1691.04758463863

$$$$
15359
  -INDIGO-02281413432D

 42 42  0  0  0  0  0  0  0  0999 V2000
   11.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1998    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   -4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  4  0  0  0  0
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  4  7  4  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 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
 19 21  1  0  0  0  0
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 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
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 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
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 14 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 10 37  2  0  0  0  0
  9 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40  1  4  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <CERAPP_ID>
15359

> <CASRN>
1034-01-1

> <Name>
Octyl gallate

> <Canonical>
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

> <InChI Code>
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

> <InChI Key>
NRPKURNSADTHLJ-UHFFFAOYSA-N

> <Agonist>
0.00827

> <Antagonist>
0.0205

> <Binding>
0.0205

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1791.15578185799

> <Antagonist (AC50)>
702.06549838834

> <Binding (AC50)>
702.06549838834

$$$$
11935
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   -5.6000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
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 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
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 10 26  1  0  0  0  0
  4 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11935

> <CASRN>
106-24-1

> <Name>
Geraniol

> <Canonical>
CC(C)=CCCC(C)=CCO

> <InChI Code>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

> <InChI Key>
GLZPCOQZEFWAFX-JXMROGBWSA-N

> <Agonist>
0.00812

> <Antagonist>
0.0

> <Binding>
0.00812

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1814.257673524

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1814.257673524

$$$$
15102
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15102

> <CASRN>
842-07-9

> <Name>
C.I. Solvent yellow 14

> <Canonical>
Oc1ccc2ccccc2c1N=Nc1ccccc1

> <InChI Code>
InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

> <InChI Key>
MRQIXHXHHPWVIL-ISLYRVAYSA-N

> <Agonist>
0.0081

> <Antagonist>
0.0

> <Binding>
0.0081

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1817.33792574613

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1817.33792574613

$$$$
15954
  -INDIGO-02281413432D

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  1 33  1  0  0  0  0
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M  END
> <CERAPP_ID>
15954

> <CASRN>
1559-35-9

> <Name>
2-(2-Ethylhexyloxy)ethanol

> <Canonical>
CCCCC(COCCO)CC

> <InChI Code>
InChI=1S/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3

> <InChI Key>
OHJYHAOODFPJOD-UHFFFAOYSA-N

> <Agonist>
0.00809

> <Antagonist>
0.0

> <Binding>
0.00809

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1818.8780518572

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1818.8780518572

$$$$
11735
  -INDIGO-02281413432D

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  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
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  9 10  1  0  0  0  0
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 11  2  4  0  0  0  0
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  1 13  1  0  0  0  0
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M  END
> <CERAPP_ID>
11735

> <CASRN>
101-81-5

> <Name>
Diphenylmethane

> <Canonical>
C(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

> <InChI Key>
CZZYITDELCSZES-UHFFFAOYSA-N

> <Agonist>
0.00791

> <Antagonist>
0.0

> <Binding>
0.00791

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1846.6003218564

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1846.6003218564

$$$$
13318
  -INDIGO-02281413432D

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 11  2  4  0  0  0  0
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M  END
> <CERAPP_ID>
13318

> <CASRN>
156-10-5

> <Name>
4-Nitrosodiphenylamine

> <Canonical>
O=Nc1ccc(cc1)Nc1ccccc1

> <InChI Code>
InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H

> <InChI Key>
OIJHFHYPXWSVPF-UHFFFAOYSA-N

> <Agonist>
0.00788

> <Antagonist>
0.0

> <Binding>
0.00788

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1851.22070018961

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1851.22070018961

$$$$
10336
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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 13  2  4  0  0  0  0
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 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10336

> <CASRN>
60-09-3

> <Name>
4-Aminoazobenzene

> <Canonical>
Nc1ccc(cc1)N=Nc1ccccc1

> <InChI Code>
InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+

> <InChI Key>
QPQKUYVSJWQSDY-CCEZHUSRSA-N

> <Agonist>
0.00786

> <Antagonist>
0.0

> <Binding>
0.00786

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1854.30095241174

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1854.30095241174

$$$$
20870
  -INDIGO-02281413432D

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  8 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
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 48 50  4  0  0  0  0
 50  1  4  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 70 73  1  0  0  0  0
 60 74  1  0  0  0  0
 60 75  1  0  0  0  0
M  CHG  1  15   1
M  END
> <CERAPP_ID>
20870

> <CASRN>
25155-18-4

> <Name>
Methylbenzethonium chloride

> <Canonical>
CC(C)(C)CC(C)(C)c1ccc(cc1C)OCCOCC[N+](C)(C)Cc1ccccc1

> <InChI Code>
InChI=1S/C28H44NO2/c1-23-20-25(14-15-26(23)28(5,6)22-27(2,3)4)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1

> <InChI Key>
ULBZAXDVMDGCJQ-UHFFFAOYSA-N

> <Agonist>
0.00764

> <Antagonist>
0.0194

> <Binding>
0.0194

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
1888.18372685522

> <Antagonist (AC50)>
748.269622361016

> <Binding (AC50)>
748.269622361016

$$$$
10263
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
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 15 17  4  0  0  0  0
 17  3  4  0  0  0  0
 17 18  4  0  0  0  0
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 29 23  4  0  0  0  0
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 14 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
10263

> <CASRN>
57-97-6

> <Name>
7,12-Dimethylbenz(a)anthracene

> <Canonical>
Cc1c2ccc3ccccc3c2c(C)c2ccccc12

> <InChI Code>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

> <InChI Key>
ARSRBNBHOADGJU-UHFFFAOYSA-N

> <Agonist>
0.00732

> <Antagonist>
0.0

> <Binding>
0.00732

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1937.46776240936

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1937.46776240936

$$$$
10997
  -INDIGO-02281413432D

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   -3.2000    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0001    6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    8.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    8.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  5 20  2  0  0  0  0
  4 21  4  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 22 37  2  0  0  0  0
 21 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40  1  4  0  0  0  0
 40 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
10997

> <CASRN>
84-74-2

> <Name>
Dibutyl phthalate

> <Canonical>
CCCCOC(=O)c1ccccc1C(=O)OCCCC

> <InChI Code>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <InChI Key>
DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <Agonist>
0.00732

> <Antagonist>
0.00568

> <Binding>
0.00732

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1937.46776240936

> <Antagonist (AC50)>
2904.12401386981

> <Binding (AC50)>
1937.46776240936

$$$$
11566
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
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    4.3469    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28  1  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
11566

> <CASRN>
98-52-2

> <Name>
4-tert-Butylcyclohexanol

> <Canonical>
CC(C)(C)C1CCC(O)CC1

> <InChI Code>
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3

> <InChI Key>
CCOQPGVQAWPUPE-UHFFFAOYSA-N

> <Agonist>
0.00715

> <Antagonist>
0.0

> <Binding>
0.00715

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1963.6499062975

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1963.6499062975

$$$$
18121
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   -4.1568    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
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  2  4  4  0  0  0  0
  4  5  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16  1  4  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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  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
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <CERAPP_ID>
18121

> <CASRN>
5915-41-3

> <Name>
Terbuthylazine

> <Canonical>
CCNc1[n]c(Cl)[n]c(NC(C)(C)C)[n]1

> <InChI Code>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

> <InChI Key>
FZXISNSWEXTPMF-UHFFFAOYSA-N

> <Agonist>
0.00702

> <Antagonist>
0.0

> <Binding>
0.00702

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
1983.67154574137

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
1983.67154574137

$$$$
13414
  -INDIGO-02281413432D

 50 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13414

> <CASRN>
302-79-4

> <Name>
trans-Retinoic acid

> <Canonical>
CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC(O)=O

> <InChI Code>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <InChI Key>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <Agonist>
0.00683

> <Antagonist>
0.0

> <Binding>
0.00683

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
2061.53108721929

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
2061.53108721929

$$$$
25737
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25737

> <CASRN>
175013-18-0

> <Name>
Pyraclostrobin

> <Canonical>
CON(C(=O)OC)c1ccccc1COc1cc[n]([n]1)-c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

> <InChI Key>
HZRSNVGNWUDEFX-UHFFFAOYSA-N

> <Agonist>
0.00653

> <Antagonist>
0.0

> <Binding>
0.00653

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
2281.33793764986

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
2281.33793764986

$$$$
24447
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24447

> <CASRN>
84371-65-3

> <Name>
Mifepristone

> <Canonical>
CC12CC(C3C(CCC4=CC(=O)CCC4=3)C1CCC2(O)C#CC)c1ccc(cc1)N(C)C

> <InChI Code>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3

> <InChI Key>
VKHAHZOOUSRJNA-UHFFFAOYSA-N

> <Agonist>
0.00612

> <Antagonist>
0.317

> <Binding>
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> <Binding (AC50)>
7.26251606437131

$$$$
11312
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11312

> <CASRN>
93-08-3

> <Name>
2'-Acetonaphthone

> <Canonical>
CC(=O)c1cc2ccccc2cc1

> <InChI Code>
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

> <InChI Key>
XSAYZAUNJMRRIR-UHFFFAOYSA-N

> <Agonist>
0.00587

> <Antagonist>
0.0

> <Binding>
0.00587

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
2764.91300859711

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
2764.91300859711

$$$$
22088
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22088

> <CASRN>
39905-57-2

> <Name>
4-Hexyloxyaniline

> <Canonical>
CCCCCCOc1ccc(N)cc1

> <InChI Code>
InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3

> <InChI Key>
DJRKHTCUXRGYEU-UHFFFAOYSA-N

> <Agonist>
0.00586

> <Antagonist>
0.0

> <Binding>
0.00586

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
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> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
2772.23990361147

$$$$
16581
  -INDIGO-02281413432D

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 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 69 10  1  0  0  0  0
 69 70  1  0  0  0  0
  1 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
  1 75  1  0  0  0  0
  1 76  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
16581

> <CASRN>
2390-60-5

> <Name>
Basic Blue 7

> <Canonical>
CCNc1ccc(C(c2ccc(cc2)N(CC)CC)=C2C=CC(C=C2)=[N+](CC)CC)c2ccccc21

> <InChI Code>
InChI=1S/C33H39N3/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5/h11-24H,6-10H2,1-5H3/p+1

> <InChI Key>
ALMMLSQBERCMRB-UHFFFAOYSA-O

> <Agonist>
0.00577

> <Antagonist>
0.0

> <Binding>
0.00577

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
2838.18195874064

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
2838.18195874064

$$$$
11997
  -INDIGO-02281413432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.6000    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
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   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
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <CERAPP_ID>
11997

> <CASRN>
107-13-1

> <Name>
Acrylonitrile

> <Canonical>
C=CC#N

> <InChI Code>
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

> <InChI Key>
NLHHRLWOUZZQLW-UHFFFAOYSA-N

> <Agonist>
0.00525

> <Antagonist>
0.0

> <Binding>
0.00525

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
3219.18049948696

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3219.18049948696

$$$$
21176
  -INDIGO-02281413432D

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.6636   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -0.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -1.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -4.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -6.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -5.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -4.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -5.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812   -4.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -5.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -4.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 30  4  0  0  0  0
 39 40  1  0  0  0  0
 29 41  2  0  0  0  0
 23 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <CERAPP_ID>
21176

> <CASRN>
27138-31-4

> <Name>
Di(propylene glycol) dibenzoate

> <Canonical>
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3

> <InChI Key>
IZYUWBATGXUSIK-UHFFFAOYSA-N

> <Agonist>
0.00511

> <Antagonist>
0.0

> <Binding>
0.00511

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
3321.75702968789

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3321.75702968789

$$$$
21651
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  2  4  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
21651

> <CASRN>
33228-44-3

> <Name>
4-Pentylaniline

> <Canonical>
CCCCCc1ccc(N)cc1

> <InChI Code>
InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3

> <InChI Key>
DGFTWBUZRHAHTH-UHFFFAOYSA-N

> <Agonist>
0.00487

> <Antagonist>
0.0

> <Binding>
0.00487

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
3497.60251003235

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3497.60251003235

$$$$
13365
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -4.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.1857    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <CERAPP_ID>
13365

> <CASRN>
298-02-2

> <Name>
Phorate

> <Canonical>
CCSCSP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

> <InChI Key>
BULVZWIRKLYCBC-UHFFFAOYSA-N

> <Agonist>
0.00482

> <Antagonist>
0.0

> <Binding>
0.00482

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
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11958
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106-50-3

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16533
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19287
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21369
  -INDIGO-02281413432D

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 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
  5 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  4  0  0  0  0
 38  1  4  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  4   2   1   4  -1  28   1  30  -1
M  END
> <CERAPP_ID>
21369

> <CASRN>
29091-21-2

> <Name>
Prodiamine

> <Canonical>
CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <InChI Code>
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

> <InChI Key>
RSVPPPHXAASNOL-UHFFFAOYSA-N

> <Agonist>
0.00452

> <Antagonist>
0.012

> <Binding>
0.012

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
3754.04383553468

> <Antagonist (AC50)>
1216.68874242997

> <Binding (AC50)>
1216.68874242997

$$$$
18275
  -INDIGO-02281413432D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  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
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  5  4  0  0  0  0
 11 12  1  0  0  0  0
 12  1  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <CERAPP_ID>
18275

> <CASRN>
6344-67-8

> <Name>
3-Hydroxyfluorene

> <Canonical>
Oc1cc2c(Cc3ccccc-23)cc1

> <InChI Code>
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2

> <InChI Key>
PVUBSZGNXLNTLX-UHFFFAOYSA-N

> <Agonist>
0.00432

> <Antagonist>
0.0

> <Binding>
0.00432

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
3900.58173582173

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
3900.58173582173

$$$$
21343
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  4  4  0  0  0  0
 18 19  4  0  0  0  0
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 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
21343

> <CASRN>
28804-88-8

> <Name>
Dimethylnaphthalene

> <Canonical>
Cc1ccc2ccccc2c1C

> <InChI Code>
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3

> <InChI Key>
QNLZIZAQLLYXTC-UHFFFAOYSA-N

> <Agonist>
0.00418

> <Antagonist>
0.0

> <Binding>
0.00418

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4003.15826602266

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4003.15826602266

$$$$
14618
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  2  4  4  0  0  0  0
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  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 19  1  4  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
14618

> <CASRN>
618-45-1

> <Name>
3-Isopropylphenol

> <Canonical>
CC(C)c1cccc(O)c1

> <InChI Code>
InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3

> <InChI Key>
VLJSLTNSFSOYQR-UHFFFAOYSA-N

> <Agonist>
0.00403

> <Antagonist>
0.0

> <Binding>
0.00403

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4113.06169123795

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4113.06169123795

$$$$
12783
  -INDIGO-02281413432D

 44 43  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  6 21  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
  6 35  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <CERAPP_ID>
12783

> <CASRN>
126-73-8

> <Name>
Tributyl phosphate

> <Canonical>
CCCCOP(=O)(OCCCC)OCCCC

> <InChI Code>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

> <InChI Key>
STCOOQWBFONSKY-UHFFFAOYSA-N

> <Agonist>
0.00389

> <Antagonist>
0.0

> <Binding>
0.00389

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4215.63822143888

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4215.63822143888

$$$$
25393
  -INDIGO-02281413432D

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 14  5  4  0  0  0  0
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  4 16  1  0  0  0  0
  1 17  4  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  1  0  0  0  0
 17 29  4  0  0  0  0
 29 30  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 48 58  1  0  0  0  0
 47 59  1  0  0  0  0
 47 60  1  0  0  0  0
 44 61  1  0  0  0  0
 43 62  1  0  0  0  0
 43 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 41 66  4  0  0  0  0
 66  1  4  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 67 76  1  0  0  0  0
M  END
> <CERAPP_ID>
25393

> <CASRN>
134523-03-8

> <Name>
Atorvastatin calcium

> <Canonical>
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)[n]1CCC(O)CC(O)CC(O)=O

> <InChI Code>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)

> <InChI Key>
XUKUURHRXDUEBC-UHFFFAOYSA-N

> <Agonist>
0.00388

> <Antagonist>
0.0

> <Binding>
0.00388

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4222.96511645324

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4222.96511645324

$$$$
13693
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
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   14.4000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2002   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  1  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  2  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
 16 17  1  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
 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
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  0  0  0  0
 12 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
M  END
> <CERAPP_ID>
13693

> <CASRN>
463-40-1

> <Name>
Linolenic acid

> <Canonical>
CCC=CCC=CCC=CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <InChI Key>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <Agonist>
0.00365

> <Antagonist>
0.00913

> <Binding>
0.00913

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4391.48370178334

> <Antagonist (AC50)>
1658.70493630622

> <Binding (AC50)>
1658.70493630622

$$$$
20758
  -INDIGO-02281413432D

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   -7.3913    3.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 11  4  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
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 29 23  4  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 10 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38  2  4  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <CERAPP_ID>
20758

> <CASRN>
24169-02-6

> <Name>
Econazole nitrate

> <Canonical>
Clc1cc(Cl)c(cc1)C(C[n]1c[n]cc1)OCc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <InChI Key>
LEZWWPYKPKIXLL-UHFFFAOYSA-N

> <Agonist>
0.00363

> <Antagonist>
0.0

> <Binding>
0.00363

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4406.13749181205

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4406.13749181205

$$$$
10172
  -INDIGO-02281413432D

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 44 35  4  0  0  0  0
 44 45  1  0  0  0  0
 34 46  1  0  0  0  0
 30 47  1  0  0  0  0
 26 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 62  2  0  0  0  0
 62 63  1  0  0  0  0
 17 64  1  0  0  0  0
M  END
> <CERAPP_ID>
10172

> <CASRN>
56-95-1

> <Name>
Chlorhexidine diacetate

> <Canonical>
N=C(NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

> <InChI Key>
GHXZTYHSJHQHIJ-UHFFFAOYSA-N

> <Agonist>
0.00337

> <Antagonist>
0.00882

> <Binding>
0.00882

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4596.63676218521

> <Antagonist (AC50)>
1706.4488457493

> <Binding (AC50)>
1706.4488457493

$$$$
21023
  -INDIGO-02281413432D

 54 54  0  0  0  0  0  0  0  0999 V2000
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   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  1  0  0  0  0
 37 47  1  0  0  0  0
 37 48  1  0  0  0  0
 36 49  1  0  0  0  0
 36 50  1  0  0  0  0
 34 51  4  0  0  0  0
 51 52  1  0  0  0  0
 51 53  4  0  0  0  0
 53  1  4  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <CERAPP_ID>
21023

> <CASRN>
26027-38-3

> <Name>
Polyoxyethylene(10)nonylphenyl ether

> <Canonical>
CCCCCCCCCc1ccc(cc1)OCCOCCO

> <InChI Code>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3

> <InChI Key>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

> <Agonist>
0.00327

> <Antagonist>
0.0

> <Binding>
0.00327

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4669.90571232873

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4669.90571232873

$$$$
14866
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8001    1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    1.6000    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
14866

> <CASRN>
678-39-7

> <Name>
8:2 FTOH (fluorotelomer alcohol)

> <Canonical>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2

> <InChI Key>
JJUBFBTUBACDHW-UHFFFAOYSA-N

> <Agonist>
0.00319

> <Antagonist>
0.0

> <Binding>
0.00319

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4728.52087244355

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4728.52087244355

$$$$
12133
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
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   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   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  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12133

> <CASRN>
109-52-4

> <Name>
Valeric acid

> <Canonical>
CCCCC(O)=O

> <InChI Code>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <InChI Key>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <Agonist>
0.00317

> <Antagonist>
0.0

> <Binding>
0.00317

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4743.17466247226

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4743.17466247226

$$$$
11376
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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M  END
> <CERAPP_ID>
11376

> <CASRN>
94-46-2

> <Name>
Isoamyl benzoate

> <Canonical>
CC(C)CCOC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <InChI Key>
MLLAPOCBLWUFAP-UHFFFAOYSA-N

> <Agonist>
0.00312

> <Antagonist>
0.0107

> <Binding>
0.0107

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
4779.80913754402

> <Antagonist (AC50)>
1416.90513686869

> <Binding (AC50)>
1416.90513686869

$$$$
25987
  -INDIGO-02281413432D

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 17 34  1  0  0  0  0
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M  END
> <CERAPP_ID>
25987

> <CASRN>
288104-79-0

> <Name>
SR147778

> <Canonical>
CCc1c([n][n](c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1

> <InChI Code>
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

> <InChI Key>
HMXDWDSNPRNUKI-UHFFFAOYSA-N

> <Agonist>
0.00294

> <Antagonist>
0.0

> <Binding>
0.00294

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4911.69324780236

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4911.69324780236

$$$$
14750
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14750

> <CASRN>
630-56-8

> <Name>
Hydroxyprogesterone caproate

> <Canonical>
CC(=O)C1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)OC(=O)CCCCC

> <InChI Code>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3

> <InChI Key>
DOMWKUIIPQCAJU-UHFFFAOYSA-N

> <Agonist>
0.00292

> <Antagonist>
0.0

> <Binding>
0.00292

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
4926.34703783106

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
4926.34703783106

$$$$
10027
  -INDIGO-02281413432D

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 45 57  1  0  0  0  0
M  END
> <CERAPP_ID>
10027

> <CASRN>
50-41-9

> <Name>
Clomiphene citrate

> <Canonical>
CCN(CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1)CC

> <InChI Code>
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-

> <InChI Key>
GKIRPKYJQBWNGO-QPLCGJKRSA-N

> <Agonist>
0.00288

> <Antagonist>
0.488

> <Binding>
0.488

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
4955.65461788847

> <Antagonist (AC50)>
1.31419840082363

> <Binding (AC50)>
1.31419840082363

$$$$
11130
  -INDIGO-02281413432D

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 16  2  4  0  0  0  0
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M  CHG  2   8   1  10  -1
M  END
> <CERAPP_ID>
11130

> <CASRN>
88-30-2

> <Name>
3-Trifluoromethyl-4-nitrophenol

> <Canonical>
[O-][N+](=O)c1ccc(O)cc1C(F)(F)F

> <InChI Code>
InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H

> <InChI Key>
ZEFMBAFMCSYJOO-UHFFFAOYSA-N

> <Agonist>
0.0028

> <Antagonist>
0.0

> <Binding>
0.0028

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
5069.53419996342

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5069.53419996342

$$$$
15968
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15968

> <CASRN>
1570-64-5

> <Name>
4-Chloro-2-methylphenol

> <Canonical>
Cc1cc(Cl)ccc1O

> <InChI Code>
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

> <InChI Key>
RHPUJHQBPORFGV-UHFFFAOYSA-N

> <Agonist>
0.00267

> <Antagonist>
0.0

> <Binding>
0.00267

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
5533.66946387419

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
5533.66946387419

$$$$
11412
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11412

> <CASRN>
95-38-5

> <Name>
1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-

> <Canonical>
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

> <InChI Code>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9-

> <InChI Key>
WGTDLPBPQKAPMN-KTKRTIGZSA-N

> <Agonist>
0.00259

> <Antagonist>
0.0065

> <Binding>
0.0065

> <Agonist_Class>
0

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0

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0

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5819.29116474236

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> <Binding (AC50)>
2303.31862269291

$$$$
16046
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16046

> <CASRN>
1671-75-6

> <Name>
Heptanophenone

> <Canonical>
CCCCCCC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

> <InChI Key>
UXMQORVHJMUQFD-UHFFFAOYSA-N

> <Agonist>
0.00254

> <Antagonist>
0.0

> <Binding>
0.00254

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
5997.80472778497

> <Antagonist (AC50)>
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> <Binding (AC50)>
5997.80472778497

$$$$
12912
  -INDIGO-02281413432D

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 13  4  4  0  0  0  0
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 19  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
12912

> <CASRN>
132-64-9

> <Name>
Dibenzofuran

> <Canonical>
c1cccc2oc3ccccc3c21

> <InChI Code>
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

> <InChI Key>
TXCDCPKCNAJMEE-UHFFFAOYSA-N

> <Agonist>
0.00251

> <Antagonist>
0.0

> <Binding>
0.00251

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
6104.91286561053

$$$$
11724
  -INDIGO-02281413432D

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   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  4  0  0  0  0
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  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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  7 17  4  0  0  0  0
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 19  2  4  0  0  0  0
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  1 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
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 32 33  1  0  0  0  0
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 32 35  1  0  0  0  0
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 38 21  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
11724

> <CASRN>
101-61-1

> <Name>
4,4'-Methylenebis(N,N-dimethylaniline)

> <Canonical>
CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1

> <InChI Code>
InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

> <InChI Key>
JNRLEMMIVRBKJE-UHFFFAOYSA-N

> <Agonist>
0.00246

> <Antagonist>
0.0

> <Binding>
0.00246

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6283.42642865314

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6283.42642865314

$$$$
16616
  -INDIGO-02281413432D

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
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 27 41  1  0  0  0  0
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 25 45  1  0  0  0  0
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 24 48  1  0  0  0  0
  4 49  1  0  0  0  0
  1 50  1  0  0  0  0
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M  END
> <CERAPP_ID>
16616

> <CASRN>
2425-77-6

> <Name>
2-Hexyl-1-decanol

> <Canonical>
CCCCCCCCC(CO)CCCCCC

> <InChI Code>
InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3

> <InChI Key>
XULHFMYCBKQGEE-UHFFFAOYSA-N

> <Agonist>
0.00243

> <Antagonist>
0.00607

> <Binding>
0.00607

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6390.5345664787

> <Antagonist (AC50)>
2618.37510831007

> <Binding (AC50)>
2618.37510831007

$$$$
24558
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24558

> <CASRN>
87818-31-3

> <Name>
Cinmethylin

> <Canonical>
CC12CCC(CC1OCc1ccccc1C)(O2)C(C)C

> <InChI Code>
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3

> <InChI Key>
QMTNOLKHSWIQBE-UHFFFAOYSA-N

> <Agonist>
0.00241

> <Antagonist>
0.0

> <Binding>
0.00241

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6461.93999169574

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6461.93999169574

$$$$
12665
  -INDIGO-02281413432D

 39 38  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 18 23  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
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
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 11 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  2 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
12665

> <CASRN>
123-17-1

> <Name>
2,6,8-Trimethyl-4-nonanol

> <Canonical>
CC(CC(C)C)CC(O)CC(C)C

> <InChI Code>
InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3

> <InChI Key>
LFEHSRSSAGQWNI-UHFFFAOYSA-N

> <Agonist>
0.0024

> <Antagonist>
0.0

> <Binding>
0.0024

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6497.64270430426

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6497.64270430426

$$$$
12887
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 13 28  1  0  0  0  0
 11 29  2  0  0  0  0
  1 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 33 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 30 48  2  0  0  0  0
M  END
> <CERAPP_ID>
12887

> <CASRN>
131-18-0

> <Name>
Dipentyl phthalate

> <Canonical>
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC

> <InChI Code>
InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

> <InChI Key>
IPKKHRVROFYTEK-UHFFFAOYSA-N

> <Agonist>
0.00237

> <Antagonist>
0.00585

> <Binding>
0.00585

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6604.75084212982

> <Antagonist (AC50)>
2779.56679862582

> <Binding (AC50)>
2779.56679862582

$$$$
16187
  -INDIGO-02281413432D

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  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
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M  CHG  4  12   1  14  -1  37   1  39  -1
M  END
> <CERAPP_ID>
16187

> <CASRN>
1861-40-1

> <Name>
Benfluralin

> <Canonical>
CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <InChI Code>
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <InChI Key>
SMDHCQAYESWHAE-UHFFFAOYSA-N

> <Agonist>
0.00232

> <Antagonist>
0.0

> <Binding>
0.00232

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
6783.26440517243

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
6783.26440517243

$$$$
22609
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.8000   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.5999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <CERAPP_ID>
22609

> <CASRN>
54593-83-8

> <Name>
Chlorethoxyfos

> <Canonical>
CCOP(=S)(OC(Cl)C(Cl)(Cl)Cl)OCC

> <InChI Code>
InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3

> <InChI Key>
XFDJMIHUAHSGKG-UHFFFAOYSA-N

> <Agonist>
0.00211

> <Antagonist>
0.0

> <Binding>
0.00211

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
7533.02136995137

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7533.02136995137

$$$$
10755
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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    2.4514    2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    3.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    4.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    4.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2541   -0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    2.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    3.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    2.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.5542    0.0000 O   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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  2  0  0  0  0
  1 29  1  0  0  0  0
M  CHG  8   1   1   7   1   9  -1  14   1  16  -1  21   1  23  -1  29  -1
M  END
> <CERAPP_ID>
10755

> <CASRN>
78-11-5

> <Name>
Pentaerythritol tetranitrate

> <Canonical>
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O

> <InChI Code>
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

> <InChI Key>
TZRXHJWUDPFEEY-UHFFFAOYSA-N

> <Agonist>
0.00211

> <Antagonist>
0.0

> <Binding>
0.00211

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
7533.02136995137

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7533.02136995137

$$$$
15473
  -INDIGO-02281413432D

 56 55  0  0  0  0  0  0  0  0999 V2000
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   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
  1 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
 20 21  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
15473

> <CASRN>
4574-04-3

> <Name>
Myristyltrimethylammonium chlorideN,N,N-Trimethyltetradecan-1-aminium chloride

> <Canonical>
CCCCCCCCCCCCCC[N+](C)(C)C

> <InChI Code>
InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1

> <InChI Key>
GLFDLEXFOHUASB-UHFFFAOYSA-N

> <Agonist>
0.00205

> <Antagonist>
0.0

> <Binding>
0.00205

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
7747.2376456025

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7747.2376456025

$$$$
10464
  -INDIGO-02281413432D

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  3  5  1  0  0  0  0
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 21 13  4  0  0  0  0
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M  CHG  2  16   1  17  -1
M  END
> <CERAPP_ID>
10464

> <CASRN>
67-20-9

> <Name>
Nitrofurantoin

> <Canonical>
[O-][N+](=O)c1ccc(C=NN2CC(=O)NC2=O)o1

> <InChI Code>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)

> <InChI Key>
NXFQHRVNIOXGAQ-UHFFFAOYSA-N

> <Agonist>
0.002

> <Antagonist>
0.0

> <Binding>
0.002

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
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> <Binding (AC50)>
7925.7512086451

$$$$
25310
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M  END
> <CERAPP_ID>
25310

> <CASRN>
127308-82-1

> <Name>
UK-076654

> <Canonical>
C1Oc2cc(CCN3CC(CCC3)OC(c3ccccc3)c3ccccc3)ccc2O1

> <InChI Code>
InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2

> <InChI Key>
BDNFQGRSKSQXRI-UHFFFAOYSA-N

> <Agonist>
0.00199

> <Antagonist>
0.0

> <Binding>
0.00199

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
7961.45392125363

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
7961.45392125363

$$$$
10111
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10111

> <CASRN>
52-68-6

> <Name>
Trichlorfon

> <Canonical>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

> <InChI Key>
NFACJZMKEDPNKN-UHFFFAOYSA-N

> <Agonist>
0.00192

> <Antagonist>
0.00456

> <Binding>
0.00456

> <Agonist_Class>
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> <Antagonist_Class>
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> <Binding_Class>
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> <Agonist (AC50)>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
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$$$$
18438
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   -4.1569    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
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 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 45  1  0  0  0  0
 35 46  2  0  0  0  0
 23 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
  1 50  2  0  0  0  0
M  END
> <CERAPP_ID>
18438

> <CASRN>
6846-50-0

> <Name>
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

> <Canonical>
CC(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C

> <InChI Code>
InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

> <InChI Key>
OMVSWZDEEGIJJI-UHFFFAOYSA-N

> <Agonist>
0.00192

> <Antagonist>
0.0

> <Binding>
0.00192

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
8211.37290951328

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
8211.37290951328

$$$$
24341
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  1 71  1  0  0  0  0
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M  CHG  1   1   1
M  END
> <CERAPP_ID>
24341

> <CASRN>
81741-28-8

> <Name>
Tributyltetradecylphosphonium chloride

> <Canonical>
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC

> <InChI Code>
InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1

> <InChI Key>
YCBRTSYWJMECAH-UHFFFAOYSA-N

> <Agonist>
0.00177

> <Antagonist>
0.0

> <Binding>
0.00177

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
8746.91359864109

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
8746.91359864109

$$$$
11436
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11436

> <CASRN>
95-74-9

> <Name>
3-Chloro-4-methylaniline

> <Canonical>
Cc1ccc(N)cc1Cl

> <InChI Code>
InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

> <InChI Key>
RQKFYFNZSHWXAW-UHFFFAOYSA-N

> <Agonist>
0.00171

> <Antagonist>
0.00428

> <Binding>
0.00428

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
8961.12987429222

> <Antagonist (AC50)>
3929.88931587914

> <Binding (AC50)>
3929.88931587914

$$$$
19483
  -INDIGO-02281413432D

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   -3.1016   -5.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3651   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1673   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6284    1.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7517    1.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    3.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    3.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650    3.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    3.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  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 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35  2  4  0  0  0  0
 35 21  4  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
  1 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <CERAPP_ID>
19483

> <CASRN>
13171-00-1

> <Name>
1-(6-tert-Butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone

> <Canonical>
CC(C)(C)c1cc2c(CCC2(C)C)c(c1)C(C)=O

> <InChI Code>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

> <InChI Key>
IKTHMQYJOWTSJO-UHFFFAOYSA-N

> <Agonist>
0.00167

> <Antagonist>
0.0

> <Binding>
0.00167

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
9103.9407247263

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
9103.9407247263

$$$$
11784
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.3418    2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    5.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    4.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    5.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2188    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -3.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8063    1.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777    2.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.1571    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  1 32  2  0  0  0  0
M  END
> <CERAPP_ID>
11784

> <CASRN>
103-09-3

> <Name>
2-Ethylhexyl acetate

> <Canonical>
CCCCC(COC(C)=O)CC

> <InChI Code>
InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3

> <InChI Key>
WOYWLLHHWAMFCB-UHFFFAOYSA-N

> <Agonist>
0.00138

> <Antagonist>
0.0

> <Binding>
0.00138

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
12751.756818794

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
12751.756818794

$$$$
10012
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -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
   -0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
10012

> <CASRN>
50-21-5

> <Name>
Lactic acid

> <Canonical>
CC(O)C(O)=O

> <InChI Code>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)

> <InChI Key>
JVTAAEKCZFNVCJ-UHFFFAOYSA-N

> <Agonist>
0.00138

> <Antagonist>
0.0

> <Binding>
0.00138

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
12751.756818794

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
12751.756818794

$$$$
10379
  -INDIGO-02281413432D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1570    0.8000    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
    5.5426   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.7712   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  4  0  0  0  0
 16  2  4  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36  1  4  0  0  0  0
 36 21  4  0  0  0  0
 23 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
10379

> <CASRN>
61-73-4

> <Name>
Methylene blue

> <Canonical>
CN(C)c1cc2[s+]c3cc(ccc3[n]c2cc1)N(C)C

> <InChI Code>
InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

> <InChI Key>
RBTBFTRPCNLSDE-UHFFFAOYSA-N

> <Agonist>
0.00125

> <Antagonist>
0.00349

> <Binding>
0.00349

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
21919.0907691223

> <Antagonist (AC50)>
4508.71402201298

> <Binding (AC50)>
4508.71402201298

$$$$
11732
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
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  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  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
 13 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  8  4  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  6 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  1  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11732

> <CASRN>
101-77-9

> <Name>
4,4'-Methylenedianiline

> <Canonical>
Nc1ccc(Cc2ccc(N)cc2)cc1

> <InChI Code>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <InChI Key>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <Agonist>
0.00124

> <Antagonist>
0.0

> <Binding>
0.00124

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
22624.2703037629

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
22624.2703037629

$$$$
21682
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
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  4 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  4  0  0  0  0
 24  1  4  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 26 38  1  0  0  0  0
 25 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  CHG  4  21   1  23  -1  40   1  42  -1
M  END
> <CERAPP_ID>
21682

> <CASRN>
33629-47-9

> <Name>
Butralin

> <Canonical>
CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O

> <InChI Code>
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3

> <InChI Key>
SPNQRCTZKIBOAX-UHFFFAOYSA-N

> <Agonist>
0.0012

> <Antagonist>
0.0

> <Binding>
0.0012

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
25444.9884423254

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
25444.9884423254

$$$$
11859
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    4.0000    0.2144    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11859

> <CASRN>
104-54-1

> <Name>
3-Phenyl-2-propen-1-ol

> <Canonical>
OCC=Cc1ccccc1

> <InChI Code>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+

> <InChI Key>
OOCCDEMITAIZTP-QPJJXVBHSA-N

> <Agonist>
0.00119

> <Antagonist>
0.0

> <Binding>
0.00119

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
26150.167976966

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
26150.167976966

$$$$
12775
  -INDIGO-02281413432D

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  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12775

> <CASRN>
126-30-7

> <Name>
Neopentyl glycol

> <Canonical>
CC(C)(CO)CO

> <InChI Code>
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

> <InChI Key>
SLCVBVWXLSEKPL-UHFFFAOYSA-N

> <Agonist>
0.00108

> <Antagonist>
0.0

> <Binding>
0.00108

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
33907.142858013

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
33907.142858013

$$$$
22649
  -INDIGO-02281413432D

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    0.7999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    4.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    3.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 11 15  4  0  0  0  0
 15  1  4  0  0  0  0
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 16 17  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
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 25 26  1  0  0  0  0
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 24 34  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  4  12   1  14  -1  35   1  37  -1
M  END
> <CERAPP_ID>
22649

> <CASRN>
55283-68-6

> <Name>
Ethalfluralin

> <Canonical>
CC(=C)CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <InChI Code>
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

> <InChI Key>
PTFJIKYUEPWBMS-UHFFFAOYSA-N

> <Agonist>
0.00106

> <Antagonist>
0.0

> <Binding>
0.00106

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
35317.5019272943

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
35317.5019272943

$$$$
10294
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    0.5472    1.5035    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
10294

> <CASRN>
58-89-9

> <Name>
Lindane

> <Canonical>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

> <InChI Code>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

> <InChI Key>
JLYXXMFPNIAWKQ-UHFFFAOYSA-N

> <Agonist>
0.001

> <Antagonist>
0.0

> <Binding>
0.001

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
39548.5791351381

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
39548.5791351381

$$$$
11505
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  5  4  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  3 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  2  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
11505

> <CASRN>
97-23-4

> <Name>
Dichlorophen

> <Canonical>
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

> <InChI Code>
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

> <InChI Key>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

> <Agonist>
8.09E-4

> <Antagonist>
0.00224

> <Binding>
0.00224

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
53017.5082467741

> <Antagonist (AC50)>
7068.8861060406

> <Binding (AC50)>
7068.8861060406

$$$$
17023
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
    9.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2000   -4.1569    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 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
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 18 24  1  0  0  0  0
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 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 14 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <CERAPP_ID>
17023

> <CASRN>
3025-30-7

> <Name>
Ethyl (2E,4Z)-deca-2,4-dienoate

> <Canonical>
CCOC(=O)C=CC=CCCCCC

> <InChI Code>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

> <InChI Key>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

> <Agonist>
7.93E-4

> <Antagonist>
0.0

> <Binding>
7.93E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
54145.7955021991

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
54145.7955021991

$$$$
12566
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 H   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
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <CERAPP_ID>
12566

> <CASRN>
120-83-2

> <Name>
2,4-Dichlorophenol

> <Canonical>
Oc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <InChI Key>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <Agonist>
7.58E-4

> <Antagonist>
0.0

> <Binding>
7.58E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
56613.9238734414

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
56613.9238734414

$$$$
12536
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5425    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12536

> <CASRN>
120-18-3

> <Name>
Naphthalene-2-sulfonic acid

> <Canonical>
OS(=O)(=O)c1cc2ccccc2cc1

> <InChI Code>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <InChI Key>
KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <Agonist>
7.21E-4

> <Antagonist>
0.0

> <Binding>
7.21E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
59223.0881516117

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
59223.0881516117

$$$$
11189
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    1.6000    0.0000 H   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
  1  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  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
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  1  4  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 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
 16 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11189

> <CASRN>
89-83-8

> <Name>
Thymol

> <Canonical>
Cc1ccc(C(C)C)c(O)c1

> <InChI Code>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <InChI Key>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <Agonist>
6.98E-4

> <Antagonist>
0.0

> <Binding>
6.98E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
60845.0010812851

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
60845.0010812851

$$$$
13288
  -INDIGO-02281413432D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   -7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 26  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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 41 35  1  0  0  0  0
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 45 20  1  0  0  0  0
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 38 48  2  0  0  0  0
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 20 55  1  0  0  0  0
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  9 57  1  0  0  0  0
 57 58  1  0  0  0  0
  8 59  2  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  1 62  1  0  0  0  0
M  END
> <CERAPP_ID>
13288

> <CASRN>
2392-39-4

> <Name>
Dexamethasone sodium phosphate

> <Canonical>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(O)(O)=O

> <InChI Code>
InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)

> <InChI Key>
VQODGRNSFPNSQE-UHFFFAOYSA-N

> <Agonist>
6.04E-4

> <Antagonist>
0.0

> <Binding>
6.04E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
67473.6887069071

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
67473.6887069071

$$$$
11121
  -INDIGO-02281413432D

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    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 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
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11121

> <CASRN>
88-18-6

> <Name>
2-tert-Butylphenol

> <Canonical>
CC(C)(C)c1ccccc1O

> <InChI Code>
InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

> <InChI Key>
WJQOZHYUIDYNHM-UHFFFAOYSA-N

> <Agonist>
5.75E-4

> <Antagonist>
0.0

> <Binding>
5.75E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
69518.709357365

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
69518.709357365

$$$$
12077
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
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   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12  2  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
12077

> <CASRN>
108-46-3

> <Name>
Resorcinol

> <Canonical>
Oc1cc(O)ccc1

> <InChI Code>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

> <InChI Key>
GHMLBKRAJCXXBS-UHFFFAOYSA-N

> <Agonist>
5.64E-4

> <Antagonist>
0.00188

> <Binding>
0.00188

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
70294.4068454696

> <Antagonist (AC50)>
8354.18375994736

> <Binding (AC50)>
8354.18375994736

$$$$
10516
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   -1.0706    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8639   -4.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -1.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -2.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -3.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 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
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17  1  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 18  1  0  0  0  0
 28 29  2  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10516

> <CASRN>
69-74-9

> <Name>
Cytarabine hydrochloride

> <Canonical>
NC1C=CN(C2OC(CO)C(O)C2O)C(=O)N=1

> <InChI Code>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

> <InChI Key>
UHDGCWIWMRVCDJ-UHFFFAOYSA-N

> <Agonist>
5.49E-4

> <Antagonist>
0.0

> <Binding>
5.49E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
71352.1761474306

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
71352.1761474306

$$$$
12096
  -INDIGO-02281413432D

  9  9  0  0  0  0  0  0  0  0999 V2000
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   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    1.3856   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  1  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <CERAPP_ID>
12096

> <CASRN>
108-77-0

> <Name>
2,4,6-Trichloro-s-triazine

> <Canonical>
Clc1[n]c(Cl)[n]c(Cl)[n]1

> <InChI Code>
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1

> <InChI Key>
MGNCLNQXLYJVJD-UHFFFAOYSA-N

> <Agonist>
4.86E-4

> <Antagonist>
0.0

> <Binding>
4.86E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
75794.8072156666

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
75794.8072156666

$$$$
23496
  -INDIGO-02281413432D

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 38 14  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  4  0  0  0  0
 49 50  1  0  0  0  0
 49 51  4  0  0  0  0
 51 52  1  0  0  0  0
 51 53  4  0  0  0  0
 53 54  1  0  0  0  0
 53 55  4  0  0  0  0
 55 56  1  0  0  0  0
 55 57  4  0  0  0  0
 57 48  4  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <CERAPP_ID>
23496

> <CASRN>
68392-35-8

> <Name>
4-Hydroxytamoxifen

> <Canonical>
CCC(=C(c1ccc(cc1)OCCN(C)C)c1ccc(O)cc1)c1ccccc1

> <InChI Code>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

> <InChI Key>
TXUZVZSFRXZGTL-QPLCGJKRSA-N

> <Agonist>
4.81E-4

> <Antagonist>
0.703

> <Binding>
0.703

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
76147.3969829869

> <Antagonist (AC50)>
0.15384652309966002

> <Binding (AC50)>
0.15384652309966002

$$$$
11488
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   -2.7712    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0257    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  1  4  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 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
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <CERAPP_ID>
11488

> <CASRN>
96-70-8

> <Name>
2-tert-Butyl-4-ethylphenol

> <Canonical>
CCc1cc(c(O)cc1)C(C)(C)C

> <InChI Code>
InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3

> <InChI Key>
LZHCVNIARUXHAL-UHFFFAOYSA-N

> <Agonist>
4.2E-4

> <Antagonist>
0.0

> <Binding>
4.2E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
80448.9921442947

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
80448.9921442947

$$$$
12661
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  2  4  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12661

> <CASRN>
123-07-9

> <Name>
4-Ethylphenol

> <Canonical>
CCc1ccc(O)cc1

> <InChI Code>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <InChI Key>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <Agonist>
4.06E-4

> <Antagonist>
0.0

> <Binding>
4.06E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
81436.2434927916

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
81436.2434927916

$$$$
15095
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  4  0  0  0  0
 21  7  4  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  2  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
15095

> <CASRN>
838-88-0

> <Name>
4,4'-Methylenebis(2-methylaniline)

> <Canonical>
Cc1cc(Cc2cc(C)c(N)cc2)ccc1N

> <InChI Code>
InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3

> <InChI Key>
WECDUOXQLAIPQW-UHFFFAOYSA-N

> <Agonist>
3.46E-4

> <Antagonist>
0.0

> <Binding>
3.46E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
85667.3207006354

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
85667.3207006354

$$$$
11212
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11212

> <CASRN>
90-43-7

> <Name>
2-Phenylphenol

> <Canonical>
Oc1ccccc1-c1ccccc1

> <InChI Code>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <InChI Key>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <Agonist>
3.42E-4

> <Antagonist>
0.0

> <Binding>
3.42E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
85949.3925144917

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
85949.3925144917

$$$$
14976
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
14976

> <CASRN>
760-23-6

> <Name>
3,4-Dichloro-1-butene

> <Canonical>
C=CC(Cl)CCl

> <InChI Code>
InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2

> <InChI Key>
XVEASTGLHPVZNA-UHFFFAOYSA-N

> <Agonist>
3.29E-4

> <Antagonist>
0.0

> <Binding>
3.29E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
86866.1259095245

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
86866.1259095245

$$$$
23808
  -INDIGO-02281413432D

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 60 77  1  0  0  0  0
 60 78  1  0  0  0  0
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 59 80  1  0  0  0  0
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M  CHG  1  20   1
M  END
> <CERAPP_ID>
23808

> <CASRN>
68959-20-6

> <Name>
N,N-Didecyl-N-methyl-3-(trimethoxysilyl)propanaminium chloride

> <Canonical>
C[N+](CCC[Si](OC)(OC)OC)(CCCCCCCCCC)CCCCCCCCCC

> <InChI Code>
InChI=1S/C27H60NO3Si/c1-7-9-11-13-15-17-19-21-24-28(3,25-22-20-18-16-14-12-10-8-2)26-23-27-32(29-4,30-5)31-6/h7-27H2,1-6H3/q+1

> <InChI Key>
CZIAHOKVOQSYHN-UHFFFAOYSA-N

> <Agonist>
2.99E-4

> <Antagonist>
0.0

> <Binding>
2.99E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
88981.6645134464

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
88981.6645134464

$$$$
10359
  -INDIGO-02281413432D

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 25  1  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
10359

> <CASRN>
60-57-1

> <Name>
Dieldrin

> <Canonical>
ClC1(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C(Cl)=C2Cl

> <InChI Code>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

> <InChI Key>
DFBKLUNHFCTMDC-UHFFFAOYSA-N

> <Agonist>
2.76E-4

> <Antagonist>
0.0

> <Binding>
2.76E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
90603.5774431199

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
90603.5774431199

$$$$
16404
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1999    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3857    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <CERAPP_ID>
16404

> <CASRN>
2144-53-8

> <Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methacrylate

> <Canonical>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3

> <InChI Key>
CDXFIRXEAJABAZ-UHFFFAOYSA-N

> <Agonist>
2.36E-4

> <Antagonist>
0.0

> <Binding>
2.36E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
93424.2955816824

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
93424.2955816824

$$$$
25146
  -INDIGO-02281413432D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    6.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    7.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    6.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    3.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2001    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    5.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  2 10  1  0  0  0  0
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  1 17  4  0  0  0  0
 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  4  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
 27 32  4  0  0  0  0
 32 20  4  0  0  0  0
 18 33  1  0  0  0  0
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 17 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41  1  4  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <CERAPP_ID>
25146

> <CASRN>
117428-22-5

> <Name>
Picoxystrobin

> <Canonical>
COC(=O)C(=COC)c1ccccc1COc1cccc([n]1)C(F)(F)F

> <InChI Code>
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+

> <InChI Key>
IBSNKSODLGJUMQ-SDNWHVSQSA-N

> <Agonist>
2.28E-4

> <Antagonist>
0.0

> <Binding>
2.28E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
93988.4392093949

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
93988.4392093949

$$$$
12312
  -INDIGO-02281413432D

 46 45  0  0  0  0  0  0  0  0999 V2000
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  -10.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 19 28  1  0  0  0  0
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 18 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <CERAPP_ID>
12312

> <CASRN>
112-18-5

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

> <Canonical>
CCCCCCCCCCCCN(C)C

> <InChI Code>
InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3

> <InChI Key>
YWFWDNVOPHGWMX-UHFFFAOYSA-N

> <Agonist>
1.64E-4

> <Antagonist>
0.0

> <Binding>
1.64E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
98501.5882310949

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
98501.5882310949

$$$$
17165
  -INDIGO-02281413432D

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  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
17165

> <CASRN>
3268-49-3

> <Name>
3-(Methylthio)propanal

> <Canonical>
CSCCC=O

> <InChI Code>
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

> <InChI Key>
CLUWOWRTHNNBBU-UHFFFAOYSA-N

> <Agonist>
1.0E-4

> <Antagonist>
6.29E-4

> <Binding>
6.29E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
65710.7398703055

> <Binding (AC50)>
65710.7398703055

$$$$
21208
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21208

> <CASRN>
27306-78-1

> <Name>
Silwet L77

> <Canonical>
COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C

> <InChI Code>
InChI=1S/C19H46O4Si3/c1-20-16-13-11-9-10-12-14-17-21-18-15-19-26(8,22-24(2,3)4)23-25(5,6)7/h9-19H2,1-8H3

> <InChI Key>
HBEMYXWYRXKRQI-UHFFFAOYSA-N

> <Agonist>
9.81E-5

> <Antagonist>
0.0943

> <Binding>
0.0943

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
95.8104457535867

> <Binding (AC50)>
95.8104457535867

$$$$
11739
  -INDIGO-02281413432D

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 14  5  4  0  0  0  0
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M  END
> <CERAPP_ID>
11739

> <CASRN>
101-86-0

> <Name>
2-Benzylideneoctanal

> <Canonical>
CCCCCCC(C=O)=Cc1ccccc1

> <InChI Code>
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

> <InChI Key>
GUUHFMWKWLOQMM-NTCAYCPXSA-N

> <Agonist>
7.85E-5

> <Antagonist>
0.0

> <Binding>
7.85E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12278
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12278

> <CASRN>
111-70-6

> <Name>
1-Heptanol

> <Canonical>
CCCCCCCO

> <InChI Code>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

> <InChI Key>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

> <Agonist>
7.56E-5

> <Antagonist>
0.0

> <Binding>
7.56E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13496
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
13496

> <CASRN>
328-84-7

> <Name>
1,2-Dichloro-4-(trifluoromethyl)benzene

> <Canonical>
FC(F)(F)c1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H

> <InChI Key>
XILPLWOGHPSJBK-UHFFFAOYSA-N

> <Agonist>
5.9E-5

> <Antagonist>
0.0

> <Binding>
5.9E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10264
  -INDIGO-02281413432D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -3.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -4.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19  1  1  0  0  0  0
 19 13  4  0  0  0  0
 18 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 20  4  0  0  0  0
 28 29  1  0  0  0  0
 29  1  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 35  1  0  0  0  0
 14 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
10264

> <CASRN>
41372-20-7

> <Name>
Apomorphine hydrochloride hydrate

> <Canonical>
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3

> <InChI Code>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3

> <InChI Key>
VMWNQDUVQKEIOC-UHFFFAOYSA-N

> <Agonist>
5.9E-5

> <Antagonist>
2.15E-4

> <Binding>
2.15E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
94905.1726044277

> <Binding (AC50)>
94905.1726044277

$$$$
25386
  -INDIGO-02281413432D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.0945    3.0070    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.5473    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8785   -0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -3.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    4.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    5.5943    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.6884    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    5.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    3.4481    0.0000 N   0  0  0  1  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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36  1  4  0  0  0  0
M  END
> <CERAPP_ID>
25386

> <CASRN>
133855-98-8

> <Name>
Epoxiconazole

> <Canonical>
Fc1ccc(cc1)C1(C[n]2c[n]c[n]2)OC1c1ccccc1Cl

> <InChI Code>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

> <InChI Key>
ZMYFCFLJBGAQRS-UHFFFAOYSA-N

> <Agonist>
3.08E-5

> <Antagonist>
0.0

> <Binding>
3.08E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16978
  -INDIGO-02281413432D

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    2.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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
  1  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 49 50  1  0  0  0  0
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M  END
> <CERAPP_ID>
16978

> <CASRN>
2919-66-6

> <Name>
Melengestrol acetate

> <Canonical>
CC(=O)C1(OC(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

> <InChI Code>
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3

> <InChI Key>
UDKABVSQKJNZBH-UHFFFAOYSA-N

> <Agonist>
3.01E-5

> <Antagonist>
0.0

> <Binding>
3.01E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25225
  -INDIGO-02281413432D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
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 21 12  4  0  0  0  0
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 11 23  1  0  0  0  0
 10 24  4  0  0  0  0
 24  1  4  0  0  0  0
  1 25  1  0  0  0  0
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M  END
> <CERAPP_ID>
25225

> <CASRN>
121552-61-2

> <Name>
Cyprodinil

> <Canonical>
Cc1cc([n]c(Nc2ccccc2)[n]1)C1CC1

> <InChI Code>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

> <InChI Key>
HAORKNGNJCEJBX-UHFFFAOYSA-N

> <Agonist>
1.52E-5

> <Antagonist>
0.0

> <Binding>
1.52E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11642
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
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   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11642

> <CASRN>
100-00-5

> <Name>
1-Chloro-4-nitrobenzene

> <Canonical>
[O-][N+](=O)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

> <InChI Key>
CZGCEKJOLUNIFY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11643
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  4  4  0  0  0  0
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M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11643

> <CASRN>
100-01-6

> <Name>
4-Nitroaniline

> <Canonical>
Nc1ccc(cc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <InChI Key>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11644
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <CERAPP_ID>
11644

> <CASRN>
100-02-7

> <Name>
4-Nitrophenol

> <Canonical>
[O-][N+](=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <InChI Key>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11654
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  2  0  0  0  0
M  END
> <CERAPP_ID>
11654

> <CASRN>
100-21-0

> <Name>
Terephthalic acid

> <Canonical>
OC(=O)c1ccc(cc1)C(O)=O

> <InChI Code>
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <InChI Key>
KKEYFWRCBNTPAC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11662
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 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
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11662

> <CASRN>
100-37-8

> <Name>
N,N-Diethylethanolamine

> <Canonical>
CCN(CCO)CC

> <InChI Code>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <InChI Key>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11673
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11673

> <CASRN>
100-51-6

> <Name>
Benzyl alcohol

> <Canonical>
OCc1ccccc1

> <InChI Code>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <InChI Key>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11676
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  1  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11676

> <CASRN>
100-54-9

> <Name>
3-Pyridinecarbonitrile

> <Canonical>
N#Cc1c[n]ccc1

> <InChI Code>
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

> <InChI Key>
GZPHSAQLYPIAIN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11681
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5757   -0.2778    0.0000 N   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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.9478    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <CERAPP_ID>
11681

> <CASRN>
100-64-1

> <Name>
Cyclohexanone oxime

> <Canonical>
O=NC1CCCCC1

> <InChI Code>
InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h6H,1-5H2

> <InChI Key>
AFLQDEOAJRGCOW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11698
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   -2.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    2.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
11698

> <CASRN>
100-97-0

> <Name>
Methenamine

> <Canonical>
C1N2CN3CN1CN(C2)C3

> <InChI Code>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

> <InChI Key>
VKYKSIONXSXAKP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19063
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108115  1  0  0  0  0
115 12  1  0  0  0  0
 12116  1  0  0  0  0
 10117  1  0  0  0  0
 10118  1  0  0  0  0
118119  1  0  0  0  0
119120  1  0  0  0  0
118121  1  0  0  0  0
118122  1  0  0  0  0
122  1  1  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
122125  1  0  0  0  0
  1126  1  0  0  0  0
M  END
> <CERAPP_ID>
19063

> <CASRN>
10016-20-3

> <Name>
alpha-Cyclodextrin

> <Canonical>
OC1C2OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC(OC2CO)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

> <InChI Code>
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2

> <InChI Key>
HFHDHCJBZVLPGP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19105
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.0400    0.0000 H   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
   -1.5034   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5104   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7362   -0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9632   -3.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.1872    0.0000 H   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
  1  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
19105

> <CASRN>
10042-59-8

> <Name>
2-Propyl-1-heptanol

> <Canonical>
CCCC(CO)CCCCC

> <InChI Code>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3

> <InChI Key>
YLQLIQIAXYRMDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15342
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    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
    1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13  4  4  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
15342

> <CASRN>
1007-28-9

> <Name>
Deisopropylatrazine

> <Canonical>
CCNc1[n]c(N)[n]c(Cl)[n]1

> <InChI Code>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

> <InChI Key>
IVENSCMCQBJAKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11241
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  1  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11241

> <CASRN>
1008-72-6

> <Name>
Sodium 2-formylbenzenesulfonate

> <Canonical>
OS(=O)(=O)c1ccccc1C=O

> <InChI Code>
InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)

> <InChI Key>
SHHKMWMIKILKQW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19128
  -INDIGO-02281413432D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.1567    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5996    5.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8170    3.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7508   -0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3266   -0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8739    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7885   -0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6370    0.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 39 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 39 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 38 59  4  0  0  0  0
 59 60  1  0  0  0  0
 59 61  4  0  0  0  0
 61  1  4  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <CERAPP_ID>
19128

> <CASRN>
10081-67-1

> <Name>
4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline

> <Canonical>
CC(C)(c1ccc(cc1)Nc1ccc(cc1)C(C)(C)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3

> <InChI Key>
UJAWGGOCYUPCPS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19130
  -INDIGO-02281413432D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   -3.5085    0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0467   -4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2440   -1.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -4.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -2.7762    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 14  4  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <CERAPP_ID>
19130

> <CASRN>
10094-34-5

> <Name>
1,1-Dimethyl-2-phenylethyl butanoate

> <Canonical>
CCCC(=O)OC(C)(C)Cc1ccccc1

> <InChI Code>
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

> <InChI Key>
SHSGYHAHMQLYRB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11700
  -INDIGO-02281413432D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    6.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    6.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 27  4  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
11700

> <CASRN>
101-02-0

> <Name>
Triphenyl phosphite

> <Canonical>
c1ccccc1OP(Oc1ccccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H

> <InChI Key>
HVLLSGMXQDNUAL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11701
  -INDIGO-02281413432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.9282    0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  2  4  0  0  0  0
M  END
> <CERAPP_ID>
11701

> <CASRN>
101-05-3

> <Name>
Anilazine

> <Canonical>
Clc1ccccc1Nc1[n]c(Cl)[n]c(Cl)[n]1

> <InChI Code>
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

> <InChI Key>
IMHBYKMAHXWHRP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11703
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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 16  7  4  0  0  0  0
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  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11703

> <CASRN>
101-10-0

> <Name>
Cloprop

> <Canonical>
CC(Oc1cccc(Cl)c1)C(O)=O

> <InChI Code>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

> <InChI Key>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11707
  -INDIGO-02281413432D

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 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11707

> <CASRN>
101-20-2

> <Name>
Triclocarban

> <Canonical>
O=C(Nc1cc(Cl)c(Cl)cc1)Nc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <InChI Key>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11708
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
11708

> <CASRN>
101-21-3

> <Name>
Chlorpropham

> <Canonical>
CC(C)OC(=O)Nc1cccc(Cl)c1

> <InChI Code>
InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)

> <InChI Key>
CWJSHJJYOPWUGX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11714
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
11714

> <CASRN>
101-37-1

> <Name>
2,4,6-Tris(allyloxy)-1,3,5-triazine

> <Canonical>
C=CCOc1[n]c([n]c([n]1)OCC=C)OCC=C

> <InChI Code>
InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2

> <InChI Key>
BJELTSYBAHKXRW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11718
  -INDIGO-02281413432D

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   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   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
  3  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
  3  8  1  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
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 13  4  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11718

> <CASRN>
101-42-8

> <Name>
Fenuron

> <Canonical>
CN(C)C(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)

> <InChI Key>
XXOYNJXVWVNOOJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11722
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6001   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11722

> <CASRN>
101-54-2

> <Name>
N-Phenyl-1,4-benzenediamine

> <Canonical>
Nc1ccc(cc1)Nc1ccccc1

> <InChI Code>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <InChI Key>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11723
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.8000    0.0001    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  1  0  0  0  0
  7 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22  2  4  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11723

> <CASRN>
101-55-3

> <Name>
p-Bromodiphenyl ether

> <Canonical>
Brc1ccc(cc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

> <InChI Key>
JDUYPUMQALQRCN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11734
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.1570    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -0.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7857   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  9  4  0  0  0  0
 20 21  1  0  0  0  0
  7 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  2  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
11734

> <CASRN>
101-80-4

> <Name>
4,4'-Oxydianiline

> <Canonical>
Nc1ccc(cc1)Oc1ccc(N)cc1

> <InChI Code>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <InChI Key>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11737
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11737

> <CASRN>
101-84-8

> <Name>
Diphenyl oxide

> <Canonical>
c1ccccc1Oc1ccccc1

> <InChI Code>
InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

> <InChI Key>
USIUVYZYUHIAEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24852
  -INDIGO-02281413432D

 44 46  0  0  0  0  0  0  0  0999 V2000
   14.4996    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139    3.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7283    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    3.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7283    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6564    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0420    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708    7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8852    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4996    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4996    0.8000    0.0000 O   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  4  0  0  0  0
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  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 17 22  4  0  0  0  0
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 24 12  4  0  0  0  0
 24 25  1  0  0  0  0
 10 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  5  4  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 31  2  0  0  0  0
  2 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 41  1  0  0  0  0
 40 42  4  0  0  0  0
 42 33  4  0  0  0  0
 42 43  1  0  0  0  0
  1 44  2  0  0  0  0
M  END
> <CERAPP_ID>
24852

> <CASRN>
101463-69-8

> <Name>
Flufenoxuron

> <Canonical>
O=C(Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)NC(=O)c1c(F)cccc1F

> <InChI Code>
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

> <InChI Key>
RYLHNOVXKPXDIP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11749
  -INDIGO-02281413432D

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  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11749

> <CASRN>
102-06-7

> <Name>
1,3-Diphenylguanidine

> <Canonical>
N=C(Nc1ccccc1)Nc1ccccc1

> <InChI Code>
InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

> <InChI Key>
OWRCNXZUPFZXOS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11759
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16  4  4  0  0  0  0
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  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11759

> <CASRN>
102-27-2

> <Name>
N-Ethyl-3-methylaniline

> <Canonical>
Cc1cccc(c1)NCC

> <InChI Code>
InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3

> <InChI Key>
GUYMMHOQXYZMJQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11767
  -INDIGO-02281413432D

 52 51  0  0  0  0  0  0  0  0999 V2000
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   -2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.1856    0.0000 H   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
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  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 33 40  1  0  0  0  0
 32 41  1  0  0  0  0
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  1 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
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 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 43 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
M  END
> <CERAPP_ID>
11767

> <CASRN>
102-60-3

> <Name>
N,N,N',N'-Tetrakis(2-Hydroxypropyl)ethylenediamine

> <Canonical>
CC(O)CN(CC(C)O)CCN(CC(C)O)CC(C)O

> <InChI Code>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

> <InChI Key>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11770
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
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    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -5.6000    0.0000 H   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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 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
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11770

> <CASRN>
102-71-6

> <Name>
Triethanolamine

> <Canonical>
OCCN(CCO)CCO

> <InChI Code>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <InChI Key>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11775
  -INDIGO-02281413432D

 40 39  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5856    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.5999    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 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
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 18 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <CERAPP_ID>
11775

> <CASRN>
102-82-9

> <Name>
Tributylamine

> <Canonical>
CCCCN(CCCC)CCCC

> <InChI Code>
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

> <InChI Key>
IMFACGCPASFAPR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19192
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    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
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  3  0  0  0  0
M  END
> <CERAPP_ID>
19192

> <CASRN>
10222-01-2

> <Name>
DBNPA

> <Canonical>
NC(=O)C(Br)(Br)C#N

> <InChI Code>
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

> <InChI Key>
UUIVKBHZENILKB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15352
  -INDIGO-02281413432D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.0434    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    2.5405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5217    3.6944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8478    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2000    0.0000 H   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
  3  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
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 10  1  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
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 20  5  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <CERAPP_ID>
15352

> <CASRN>
1024-57-3

> <Name>
Epoxyheptachlor

> <Canonical>
ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl

> <InChI Code>
InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H

> <InChI Key>
ZXFXBSWRVIQKOD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19204
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
19204

> <CASRN>
10265-92-6

> <Name>
Methamidophos

> <Canonical>
COP(N)(=O)SC

> <InChI Code>
InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)

> <InChI Key>
NNKVPIKMPCQWCG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11785
  -INDIGO-02281413432D

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 11 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 25  1  0  0  0  0
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 18 30  1  0  0  0  0
 10 31  1  0  0  0  0
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  9 33  1  0  0  0  0
M  END
> <CERAPP_ID>
11785

> <CASRN>
103-11-7

> <Name>
2-Ethylhexyl acrylate

> <Canonical>
CCCCC(COC(=O)C=C)CC

> <InChI Code>
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

> <InChI Key>
GOXQRTZXKQZDDN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11789
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11789

> <CASRN>
103-23-1

> <Name>
Di(2-ethylhexyl) adipate

> <Canonical>
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

> <InChI Key>
SAOKZLXYCUGLFA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11790
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11790

> <CASRN>
103-24-2

> <Name>
Bis(2-ethylhexyl) nonanedioate

> <Canonical>
CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3

> <InChI Key>
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N

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0.0

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$$$$
11797
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11797

> <CASRN>
103-33-3

> <Name>
Azobenzene

> <Canonical>
c1ccccc1N=Nc1ccccc1

> <InChI Code>
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H

> <InChI Key>
DMLAVOWQYNRWNQ-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

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100000.0

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100000.0

$$$$
11798
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11798

> <CASRN>
103-34-4

> <Name>
4,4'-Dithiodimorpholine

> <Canonical>
C1COCCN1SSN1CCOCC1

> <InChI Code>
InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2

> <InChI Key>
HLBZWYXLQJQBKU-UHFFFAOYSA-N

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$$$$
11802
  -INDIGO-02281413432D

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    4.1569   -2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0852    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0852    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2000    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 20  4  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <CERAPP_ID>
11802

> <CASRN>
103-41-3

> <Name>
Benzyl cinnamate

> <Canonical>
O=C(C=Cc1ccccc1)OCc1ccccc1

> <InChI Code>
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+

> <InChI Key>
NGHOLYJTSCBCGC-VAWYXSNFSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11814
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <CERAPP_ID>
11814

> <CASRN>
103-65-1

> <Name>
Propylbenzene

> <Canonical>
CCCc1ccccc1

> <InChI Code>
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <InChI Key>
ODLMAHJVESYWTB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11816
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 N   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11816

> <CASRN>
103-69-5

> <Name>
N-Ethylaniline

> <Canonical>
CCNc1ccccc1

> <InChI Code>
InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

> <InChI Key>
OJGMBLNIHDZDGS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11821
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3857    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 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
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11821

> <CASRN>
103-76-4

> <Name>
1-Piperazineethanol

> <Canonical>
OCCN1CCNCC1

> <InChI Code>
InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2

> <InChI Key>
WFCSWCVEJLETKA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11829
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  8  4  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11829

> <CASRN>
103-90-2

> <Name>
Acetaminophen

> <Canonical>
CC(=O)Nc1ccc(O)cc1

> <InChI Code>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <InChI Key>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24883
  -INDIGO-02281413432D

 40 41  0  0  0  0  0  0  0  0999 V2000
  -12.4708    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2420   -0.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708   -0.8000    0.0000 O   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
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 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  5  4  0  0  0  0
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  4 26  1  0  0  0  0
  3 27  2  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 29  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  2  0  0  0  0
M  END
> <CERAPP_ID>
24883

> <CASRN>
103055-07-8

> <Name>
Lufenuron

> <Canonical>
O=C(Nc1cc(Cl)c(cc1Cl)OC(F)(F)C(F)C(F)(F)F)NC(=O)c1c(F)cccc1F

> <InChI Code>
InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)

> <InChI Key>
PWPJGUXAGUPAHP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15357
  -INDIGO-02281413432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.2510   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -4.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2857   -3.1743    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24  6  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <CERAPP_ID>
15357

> <CASRN>
1031-07-8

> <Name>
Endosulfan sulfate

> <Canonical>
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <InChI Code>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <InChI Key>
AAPVQEMYVNZIOO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24889
  -INDIGO-02281413432D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   10.8878   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  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
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 16  5  4  0  0  0  0
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 19  2  4  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 23  2  0  0  0  0
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 31 20  1  0  0  0  0
 31 32  2  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 25 35  1  0  0  0  0
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 24 38  1  0  0  0  0
  8 39  2  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
M  END
> <CERAPP_ID>
24889

> <CASRN>
103361-09-7

> <Name>
Flumioxazin

> <Canonical>
C#CCN1c2cc(c(F)cc2OCC1=O)N1C(=O)C2CCCCC=2C1=O

> <InChI Code>
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

> <InChI Key>
FOUWCSDKDDHKQP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11852
  -INDIGO-02281413432D

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  9 10  1  0  0  0  0
  9 11  4  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
 14 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  1  4  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11852

> <CASRN>
104-45-0

> <Name>
4-Propylanisole

> <Canonical>
CCCc1ccc(cc1)OC

> <InChI Code>
InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3

> <InChI Key>
KBHWKXNXTURZCD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11857
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11857

> <CASRN>
104-51-8

> <Name>
Butylbenzene

> <Canonical>
CCCCc1ccccc1

> <InChI Code>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

> <InChI Key>
OCKPCBLVNKHBMX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11861
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
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   -1.5216    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3327   -1.5651    0.0000 H   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  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  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <CERAPP_ID>
11861

> <CASRN>
104-61-0

> <Name>
gamma-Nonanolactone

> <Canonical>
CCCCCC1CCC(=O)O1

> <InChI Code>
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3

> <InChI Key>
OALYTRUKMRCXNH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11863
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9281    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
11863

> <CASRN>
104-66-5

> <Name>
1,2-Diphenoxyethane

> <Canonical>
C(COc1ccccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

> <InChI Key>
XCSGHNKDXGYELG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11864
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   -2.2421    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    3.9563    0.0000 O   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
  2  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 18  1  0  0  0  0
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 14 20  1  0  0  0  0
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 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
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 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32  1  1  0  0  0  0
  1 33  2  0  0  0  0
M  END
> <CERAPP_ID>
11864

> <CASRN>
104-67-6

> <Name>
5-Heptyldihydro-2(3H)-furanone

> <Canonical>
CCCCCCCC1CCC(=O)O1

> <InChI Code>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

> <InChI Key>
PHXATPHONSXBIL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11869
  -INDIGO-02281413432D

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  1 25  1  0  0  0  0
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M  END
> <CERAPP_ID>
11869

> <CASRN>
104-76-7

> <Name>
2-Ethyl-1-hexanol

> <Canonical>
CCCCC(CO)CC

> <InChI Code>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

> <InChI Key>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24918
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24918

> <CASRN>
104098-48-8

> <Name>
Imazapic

> <Canonical>
Cc1c[n]c(c(c1)C(O)=O)C1NC(C)(C(C)C)C(=O)N=1

> <InChI Code>
InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)

> <InChI Key>
PVSGXWMWNRGTKE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24921
  -INDIGO-02281413432D

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M  CHG  2  32   1  34  -1
M  END
> <CERAPP_ID>
24921

> <CASRN>
104206-82-8

> <Name>
Mesotrione

> <Canonical>
CS(=O)(=O)c1cc(c(cc1)C(=O)C1C(=O)CCCC1=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

> <InChI Key>
KPUREKXXPHOJQT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19269
  -INDIGO-02281413432D

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 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <CERAPP_ID>
19269

> <CASRN>
10453-86-8

> <Name>
Resmethrin

> <Canonical>
CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C

> <InChI Code>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

> <InChI Key>
VEMKTZHHVJILDY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24933
  -INDIGO-02281413432D

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 14 30  1  0  0  0  0
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 31 34  1  0  0  0  0
 13 35  1  0  0  0  0
 12 36  1  0  0  0  0
  8 37  2  0  0  0  0
  7 38  1  0  0  0  0
M  END
> <CERAPP_ID>
24933

> <CASRN>
104795-68-8

> <Name>
PharmaCode_0119307

> <Canonical>
COc1cc2c(OC(C)C)c([s]c2cc1)C(=O)Nc1[n][n][nH][n]1

> <InChI Code>
InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)

> <InChI Key>
TVVXHFWWAYXBNC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11890
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    0.3326   -1.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <CERAPP_ID>
11890

> <CASRN>
105-21-5

> <Name>
1,4-Heptanolide

> <Canonical>
CCCC1CCC(=O)O1

> <InChI Code>
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3

> <InChI Key>
VLSVVMPLPMNWBH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11896
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  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
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  9 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 10 16  1  0  0  0  0
  1 17  2  0  0  0  0
M  END
> <CERAPP_ID>
11896

> <CASRN>
105-37-3

> <Name>
Ethyl propionate

> <Canonical>
CCC(=O)OCC

> <InChI Code>
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

> <InChI Key>
FKRCODPIKNYEAC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11904
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11904

> <CASRN>
105-53-3

> <Name>
Diethyl propanedioate

> <Canonical>
CCOC(=O)CC(=O)OCC

> <InChI Code>
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

> <InChI Key>
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11905
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
> <CERAPP_ID>
11905

> <CASRN>
105-54-4

> <Name>
Ethyl butyrate

> <Canonical>
CCOC(=O)CCC

> <InChI Code>
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

> <InChI Key>
OBNCKNCVKJNDBV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11906
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.7712    1.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 N   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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11906

> <CASRN>
105-55-5

> <Name>
N,N'-Diethylthiourea

> <Canonical>
CCNC(=S)NCC

> <InChI Code>
InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

> <InChI Key>
FLVIGYVXZHLUHP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11911
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -5.1505   -0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -3.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -3.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -3.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.6354    0.0000 H   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
    1.5876   -0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    1.3214    0.0000 H   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
  3  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
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11911

> <CASRN>
105-60-2

> <Name>
Caprolactam

> <Canonical>
O=C1CCCCCN1

> <InChI Code>
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

> <InChI Key>
JBKVHLHDHHXQEQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11915
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11915

> <CASRN>
105-67-9

> <Name>
2,4-Xylenol

> <Canonical>
Cc1cc(C)c(O)cc1

> <InChI Code>
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

> <InChI Key>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11922
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.9281    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3139   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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
 18 23  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
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
M  END
> <CERAPP_ID>
11922

> <CASRN>
105-87-3

> <Name>
Geranyl acetate

> <Canonical>
CC(C)=CCCC(C)=CCOC(C)=O

> <InChI Code>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

> <InChI Key>
HIGQPQRQIQDZMP-DHZHZOJOSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11925
  -INDIGO-02281413432D

 44 43  0  0  0  0  0  0  0  0999 V2000
  -10.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 35  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <CERAPP_ID>
11925

> <CASRN>
105-99-7

> <Name>
Dibutyl hexanedioate

> <Canonical>
CCCCOC(=O)CCCCC(=O)OCCCC

> <InChI Code>
InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3

> <InChI Key>
XTJFFFGAUHQWII-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24943
  -INDIGO-02281413432D

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -4.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3999   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999   -5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -6.9282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -4.1570    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  4  0  0  0  0
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 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
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 26 28  4  0  0  0  0
 28 19  4  0  0  0  0
 17 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 12  4  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 10 37  1  0  0  0  0
M  END
> <CERAPP_ID>
24943

> <CASRN>
105512-06-9

> <Name>
Clodinafop-propargyl

> <Canonical>
CC(Oc1ccc(cc1)Oc1[n]cc(Cl)cc1F)C(=O)OCC#C

> <InChI Code>
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3

> <InChI Key>
JBDHZKLJNAIJNC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11933
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.4514   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -3.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9619   -0.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -3.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -0.8313    0.0000 H   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
  1  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
 13 14  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
  5 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
11933

> <CASRN>
106-22-9

> <Name>
Citronellol

> <Canonical>
CC(CCO)CCC=C(C)C

> <InChI Code>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

> <InChI Key>
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11934
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.7362    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11934

> <CASRN>
106-23-0

> <Name>
Citronellal

> <Canonical>
CC(CCC=C(C)C)CC=O

> <InChI Code>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

> <InChI Key>
NEHNMFOYXAPHSD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11937
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
  1 29  2  0  0  0  0
M  END
> <CERAPP_ID>
11937

> <CASRN>
106-27-4

> <Name>
Isopentyl butyrate

> <Canonical>
CCCC(=O)OCCC(C)C

> <InChI Code>
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

> <InChI Key>
PQLMXFQTAMDXIZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11940
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  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
  5  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
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 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11940

> <CASRN>
106-30-9

> <Name>
Ethyl heptanoate

> <Canonical>
CCCCCCC(=O)OCC

> <InChI Code>
InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

> <InChI Key>
TVQGDYNRXLTQAP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11951
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
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 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11951

> <CASRN>
106-43-4

> <Name>
4-Chlorotoluene

> <Canonical>
Cc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

> <InChI Key>
NPDACUSDTOMAMK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11952
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 14  2  4  0  0  0  0
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M  END
> <CERAPP_ID>
11952

> <CASRN>
106-44-5

> <Name>
p-Cresol

> <Canonical>
Cc1ccc(O)cc1

> <InChI Code>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <InChI Key>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11953
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
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   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11953

> <CASRN>
106-45-6

> <Name>
4-Thiocresol

> <Canonical>
Cc1ccc(S)cc1

> <InChI Code>
InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <InChI Key>
WLHCBQAPPJAULW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11954
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Cl  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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11954

> <CASRN>
106-46-7

> <Name>
1,4-Dichlorobenzene

> <Canonical>
Clc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

> <InChI Key>
OCJBOOLMMGQPQU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11955
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
11955

> <CASRN>
106-47-8

> <Name>
4-Chloroaniline

> <Canonical>
Nc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <InChI Key>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11957
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11957

> <CASRN>
106-49-0

> <Name>
4-Methylaniline

> <Canonical>
Cc1ccc(N)cc1

> <InChI Code>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

> <InChI Key>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11964
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
> <CERAPP_ID>
11964

> <CASRN>
106-65-0

> <Name>
Dimethyl succinate

> <Canonical>
COC(=O)CCC(=O)OC

> <InChI Code>
InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3

> <InChI Key>
MUXOBHXGJLMRAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11965
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.0000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   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
  3  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
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11965

> <CASRN>
106-68-3

> <Name>
3-Octanone

> <Canonical>
CCCCCC(=O)CC

> <InChI Code>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

> <InChI Key>
RHLVCLIPMVJYKS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11973
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    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
   -1.5757    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
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M  END
> <CERAPP_ID>
11973

> <CASRN>
106-87-6

> <Name>
4-Vinyl-1-cyclohexene dioxide

> <Canonical>
C1C2OC2CCC1C1CO1

> <InChI Code>
InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2

> <InChI Key>
OECTYKWYRCHAKR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11979
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Br  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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <CERAPP_ID>
11979

> <CASRN>
106-93-4

> <Name>
1,2-Dibromoethane

> <Canonical>
BrCCBr

> <InChI Code>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <InChI Key>
PAAZPARNPHGIKF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19311
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  4  0  0  0  0
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  9 10  1  0  0  0  0
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 11  5  4  0  0  0  0
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 12  2  4  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
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  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
19311

> <CASRN>
10605-21-7

> <Name>
Carbendazim

> <Canonical>
COC(=O)Nc1[nH]c2ccccc2[n]1

> <InChI Code>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <InChI Key>
TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26184
  -INDIGO-02281413432D

 74 79  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
26184

> <CASRN>
1061517-62-1

> <Name>
PharmaGSID_47337

> <Canonical>
Cc1ccc(cc1)-c1[n]c(c[n]1-c1cc(ccc1)OCC)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1

> <InChI Code>
InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)

> <InChI Key>
HMGSYODAZJHCRL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15379
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
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    0.0001    0.0001    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5473    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8251    3.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001   -2.7712    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 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
 14 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  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
  1 23  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
> <CERAPP_ID>
15379

> <CASRN>
1067-25-0

> <Name>
Trimethoxypropylsilane

> <Canonical>
CCC[Si](OC)(OC)OC

> <InChI Code>
InChI=1S/C6H16O3Si/c1-5-6-10(7-2,8-3)9-4/h5-6H2,1-4H3

> <InChI Key>
HQYALQRYBUJWDH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15381
  -INDIGO-02281413432D

 42 41  0  0  0  0  0  0  0  0999 V2000
    6.7611   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -3.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1568    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1897   -3.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1467   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -0.7035    0.0000 H   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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
  6 24  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
 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
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
15381

> <CASRN>
1067-53-4

> <Name>
Tris(2-methoxyethoxy)vinylsilane

> <Canonical>
COCCO[Si](C=C)(OCCOC)OCCOC

> <InChI Code>
InChI=1S/C11H24O6Si/c1-5-18(15-9-6-12-2,16-10-7-13-3)17-11-8-14-4/h5H,1,6-11H2,2-4H3

> <InChI Key>
WOXXJEVNDJOOLV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26191
  -INDIGO-02281413432D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.2706    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    4.1397   -0.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    2.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -1.0600    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    9.9053    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4706   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -2.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0244   -3.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6006   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1062    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7713   -3.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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 10 21  4  0  0  0  0
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 22  6  4  0  0  0  0
 22 23  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
  3 27  1  0  0  0  0
  2 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  4  0  0  0  0
 35  1  4  0  0  0  0
 35 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 41  1  0  0  0  0
 40 42  4  0  0  0  0
 42  1  4  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <CERAPP_ID>
26191

> <CASRN>
1068967-96-3

> <Name>
SAR102608

> <Canonical>
Cc1c[n](NC(=O)c2c[n]c([n]c2C)-c2cccc[n]2)c2ccc(F)cc12

> <InChI Code>
InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)

> <InChI Key>
YNVKAENVJKEMOU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11993
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <CERAPP_ID>
11993

> <CASRN>
107-07-3

> <Name>
2-Chloroethanol

> <Canonical>
OCCCl

> <InChI Code>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <InChI Key>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12001
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    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
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
12001

> <CASRN>
107-18-6

> <Name>
Allyl alcohol

> <Canonical>
C=CCO

> <InChI Code>
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2

> <InChI Key>
XXROGKLTLUQVRX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12003
  -INDIGO-02281413432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <CERAPP_ID>
12003

> <CASRN>
107-20-0

> <Name>
Chloroacetaldehyde

> <Canonical>
O=CCCl

> <InChI Code>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <InChI Key>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12004
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
12004

> <CASRN>
107-21-1

> <Name>
1,2-Ethanediol

> <Canonical>
OCCO

> <InChI Code>
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

> <InChI Key>
LYCAIKOWRPUZTN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12016
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5543   -0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5472    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
    0.8000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.6869    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12016

> <CASRN>
107-41-5

> <Name>
Hexylene glycol

> <Canonical>
CC(O)CC(C)(C)O

> <InChI Code>
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

> <InChI Key>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12020
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    1.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.5222    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -3.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    2.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2778    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 15 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
> <CERAPP_ID>
12020

> <CASRN>
107-46-0

> <Name>
Hexamethyldisiloxane

> <Canonical>
C[Si](C)(C)O[Si](C)(C)C

> <InChI Code>
InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3

> <InChI Key>
UQEAIHBTYFGYIE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12023
  -INDIGO-02281413432D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    2.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.5222    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -3.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -3.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -0.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -1.3222    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.4506   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540   -2.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -0.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977   -3.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414    1.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    1.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700    0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -4.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997   -2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 15 24  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <CERAPP_ID>
12023

> <CASRN>
107-51-7

> <Name>
Octamethyltrisiloxane

> <Canonical>
C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C

> <InChI Code>
InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3

> <InChI Key>
CXQXSVUQTKDNFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12024
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.1015   -1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 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
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 12 15  1  0  0  0  0
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 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12024

> <CASRN>
107-54-0

> <Name>
3,5-Dimethyl-1-hexyn-3-ol

> <Canonical>
CC(C)CC(C)(O)C#C

> <InChI Code>
InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3

> <InChI Key>
NECRQCBKTGZNMH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12034
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  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
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12034

> <CASRN>
107-75-5

> <Name>
7-Hydroxy-3,7-dimethyloctanal

> <Canonical>
CC(CC=O)CCCC(C)(C)O

> <InChI Code>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

> <InChI Key>
WPFVBOQKRVRMJB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12041
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.0001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
12041

> <CASRN>
107-92-6

> <Name>
Butyric acid

> <Canonical>
CCCC(O)=O

> <InChI Code>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <InChI Key>
FERIUCNNQQJTOY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24977
  -INDIGO-02281413432D

 43 44  0  0  0  0  0  0  0  0999 V2000
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   -0.2777    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
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 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 16  4  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
24977

> <CASRN>
107534-96-3

> <Name>
Tebuconazole

> <Canonical>
CC(C)(C)C(O)(C[n]1c[n]c[n]1)CCc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

> <InChI Key>
PXMNMQRDXWABCY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15409
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -3.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -0.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.5035    0.0000 H   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
  2  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21  1  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
15409

> <CASRN>
1076-97-7

> <Name>
1,4-Cyclohexanedicarboxylic acid

> <Canonical>
OC(=O)C1CCC(CC1)C(O)=O

> <InChI Code>
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

> <InChI Key>
PXGZQGDTEZPERC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12047
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12047

> <CASRN>
108-01-0

> <Name>
Dimethylaminoethanol

> <Canonical>
CN(C)CCO

> <InChI Code>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

> <InChI Key>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12053
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5473    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
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    3.2174    0.0000 H   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
  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12053

> <CASRN>
108-11-2

> <Name>
4-Methyl-2-pentanol

> <Canonical>
CC(C)CC(C)O

> <InChI Code>
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

> <InChI Key>
WVYWICLMDOOCFB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12069
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4621    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.0945    0.0000 H   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
   -1.1890   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.7404    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <CERAPP_ID>
12069

> <CASRN>
108-32-7

> <Name>
Propylene carbonate

> <Canonical>
CC1COC(=O)O1

> <InChI Code>
InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3

> <InChI Key>
RUOJZAUFBMNUDX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12072
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.8001    1.3856    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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12072

> <CASRN>
108-39-4

> <Name>
m-Cresol

> <Canonical>
Cc1cc(O)ccc1

> <InChI Code>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <InChI Key>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12075
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   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
  2  4  1  0  0  0  0
  1  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  1  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12075

> <CASRN>
108-44-1

> <Name>
3-Methylaniline

> <Canonical>
Cc1cc(N)ccc1

> <InChI Code>
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

> <InChI Key>
JJYPMNFTHPTTDI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12076
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 N   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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12076

> <CASRN>
108-45-2

> <Name>
1,3-Benzenediamine

> <Canonical>
Nc1cc(N)ccc1

> <InChI Code>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <InChI Key>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12082
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   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
  3  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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12082

> <CASRN>
108-59-8

> <Name>
Dimethyl malonate

> <Canonical>
COC(=O)CC(=O)OC

> <InChI Code>
InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3

> <InChI Key>
BEPAFCGSDWSTEL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12088
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  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
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  4  0  0  0  0
 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12088

> <CASRN>
108-67-8

> <Name>
1,3,5-Trimethylbenzene

> <Canonical>
Cc1cc(C)cc(C)c1

> <InChI Code>
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3

> <InChI Key>
AUHZEENZYGFFBQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12089
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.6000    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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12089

> <CASRN>
108-68-9

> <Name>
3,5-Dimethylphenol

> <Canonical>
Cc1cc(O)cc(C)c1

> <InChI Code>
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

> <InChI Key>
TUAMRELNJMMDMT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12099
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 N   0  0  0  1  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
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
12099

> <CASRN>
108-80-5

> <Name>
Cyanuric acid

> <Canonical>
Oc1[n]c(O)[n]c(O)[n]1

> <InChI Code>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

> <InChI Key>
ZFSLODLOARCGLH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12109
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.5757    0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -0.7506    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12109

> <CASRN>
108-91-8

> <Name>
Cyclohexylamine

> <Canonical>
NC1CCCCC1

> <InChI Code>
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

> <InChI Key>
PAFZNILMFXTMIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12110
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    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
   -0.5472    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0257    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12110

> <CASRN>
108-93-0

> <Name>
Cyclohexanol

> <Canonical>
OC1CCCCC1

> <InChI Code>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

> <InChI Key>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12111
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3470    0.2778    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
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 12 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12111

> <CASRN>
108-94-1

> <Name>
Cyclohexanone

> <Canonical>
O=C1CCCCC1

> <InChI Code>
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

> <InChI Key>
JHIVVAPYMSGYDF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12112
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
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 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
12112

> <CASRN>
108-95-2

> <Name>
Phenol

> <Canonical>
Oc1ccccc1

> <InChI Code>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <InChI Key>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12113
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  1  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  1  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <CERAPP_ID>
12113

> <CASRN>
108-98-5

> <Name>
Benzenethiol

> <Canonical>
Sc1ccccc1

> <InChI Code>
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

> <InChI Key>
RMVRSNDYEFQCLF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24996
  -INDIGO-02281413432D

 35 34  0  0  0  0  0  0  0  0999 V2000
    7.3118    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -0.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    2.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7978    1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -1.2403    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 14 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  1 35  2  0  0  0  0
M  END
> <CERAPP_ID>
24996

> <CASRN>
108419-33-6

> <Name>
Acetic acid, C8-10-branched alkyl esters, C9-rich

> <Canonical>
CC(CCOC(C)=O)C(CC)CC

> <InChI Code>
InChI=1S/C11H22O2/c1-5-11(6-2)9(3)7-8-13-10(4)12/h9,11H,5-8H2,1-4H3

> <InChI Key>
NCHJIJCRXQRDGU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12117
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 12 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
 16  1  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12117

> <CASRN>
109-02-4

> <Name>
4-Methylmorpholine

> <Canonical>
CN1CCOCC1

> <InChI Code>
InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3

> <InChI Key>
SJRJJKPEHAURKC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12131
  -INDIGO-02281413432D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6002    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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
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  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END
> <CERAPP_ID>
12131

> <CASRN>
109-43-3

> <Name>
Dibutyl decanedioate

> <Canonical>
CCCCOC(=O)CCCCCCCCC(=O)OCCCC

> <InChI Code>
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

> <InChI Key>
PYGXAGIECVVIOZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12132
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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   -5.5426    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 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
 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
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 17 31  1  0  0  0  0
  1 32  2  0  0  0  0
M  END
> <CERAPP_ID>
12132

> <CASRN>
109-46-6

> <Name>
N,N'-Dibutylthiourea

> <Canonical>
CCCCNC(=S)NCCCC

> <InChI Code>
InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

> <InChI Key>
KFFQABQEJATQAT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12136
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -2.7713    0.0000 H   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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12136

> <CASRN>
109-55-7

> <Name>
3-(Dimethylamino)propylamine

> <Canonical>
CN(C)CCCN

> <InChI Code>
InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3

> <InChI Key>
IUNMPGNGSSIWFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12152
  -INDIGO-02281413432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <CERAPP_ID>
12152

> <CASRN>
109-77-3

> <Name>
Propanedinitrile

> <Canonical>
N#CCC#N

> <InChI Code>
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

> <InChI Key>
CUONGYYJJVDODC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12158
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
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   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 H   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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
12158

> <CASRN>
109-86-4

> <Name>
2-Methoxyethanol

> <Canonical>
COCCO

> <InChI Code>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

> <InChI Key>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10701
  -INDIGO-02281413432D

 50 51  0  0  0  0  0  0  0  0999 V2000
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    2.4513   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -2.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -3.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -6.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -6.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -4.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514   -4.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -3.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -4.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -3.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    2.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    3.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    1.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3826   -3.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -5.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -3.4284    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  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
  8 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
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 29  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
 43 45  4  0  0  0  0
 45 46  1  0  0  0  0
 45 47  4  0  0  0  0
 47 48  1  0  0  0  0
 47 49  4  0  0  0  0
 49 40  4  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <CERAPP_ID>
10701

> <CASRN>
1095-90-5

> <Name>
Methadone hydrochloride

> <Canonical>
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

> <InChI Key>
USSIQXCVUWKGNF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12170
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1570    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   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
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 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
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12170

> <CASRN>
110-05-4

> <Name>
Di-tert-butyl peroxide

> <Canonical>
CC(C)(C)OOC(C)(C)C

> <InChI Code>
InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3

> <InChI Key>
LSXWFXONGKSEMY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12173
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.7363    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    3.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9625    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12173

> <CASRN>
110-12-3

> <Name>
5-Methyl-2-hexanone

> <Canonical>
CC(C)CCC(C)=O

> <InChI Code>
InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

> <InChI Key>
FFWSICBKRCICMR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10187
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 O   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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   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  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
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
10187

> <CASRN>
110-15-6

> <Name>
Butanedioic acid

> <Canonical>
OC(=O)CCC(O)=O

> <InChI Code>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <InChI Key>
KDYFGRWQOYBRFD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12176
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3857   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
12176

> <CASRN>
110-16-7

> <Name>
Maleic acid

> <Canonical>
OC(=O)C=CC(O)=O

> <InChI Code>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-

> <InChI Key>
VZCYOOQTPOCHFL-UPHRSURJSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12181
  -INDIGO-02281413432D

 64 63  0  0  0  0  0  0  0  0999 V2000
  -19.9998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8003   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9998   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1998   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8003   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3998   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4002   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8001   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4002   -4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4002   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7998    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4002   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4002    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0001   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6001   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2000   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7999   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3998   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3998    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8003    0.0000    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  1 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 22 48  1  0  0  0  0
 21 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
  1 64  2  0  0  0  0
M  END
> <CERAPP_ID>
12181

> <CASRN>
110-25-8

> <Name>
Oleyl sarcosine

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O

> <InChI Code>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-

> <InChI Key>
DIOYAVUHUXAUPX-KHPPLWFESA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12182
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.7714    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12182

> <CASRN>
110-26-9

> <Name>
N,N'-Methylenebisacrylamide

> <Canonical>
C=CC(=O)NCNC(=O)C=C

> <InChI Code>
InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)

> <InChI Key>
ZIUHHBKFKCYYJD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12183
  -INDIGO-02281413432D

 53 52  0  0  0  0  0  0  0  0999 V2000
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999    4.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2143    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9855    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    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
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 13  1  0  0  0  0
  1 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
 20 21  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <CERAPP_ID>
12183

> <CASRN>
110-27-0

> <Name>
Isopropyl tetradecanoic acid

> <Canonical>
CCCCCCCCCCCCCC(=O)OC(C)C

> <InChI Code>
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

> <InChI Key>
AXISYYRBXTVTFY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12186
  -INDIGO-02281413432D

 56 55  0  0  0  0  0  0  0  0999 V2000
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  -14.4001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9998   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    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
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <CERAPP_ID>
12186

> <CASRN>
110-33-8

> <Name>
Dihexyl hexanedioate

> <Canonical>
CCCCCCOC(=O)CCCCC(=O)OCCCCCC

> <InChI Code>
InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3

> <InChI Key>
HHECSPXBQJHZAF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12191
  -INDIGO-02281413432D

 35 34  0  0  0  0  0  0  0  0999 V2000
    8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -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
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 H   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
  3  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
  1  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
M  END
> <CERAPP_ID>
12191

> <CASRN>
110-42-9

> <Name>
Methyl decanoate

> <Canonical>
CCCCCCCCCC(=O)OC

> <InChI Code>
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3

> <InChI Key>
YRHYCMZPEVDGFQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12192
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
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    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -1.3856    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12192

> <CASRN>
110-43-0

> <Name>
2-Heptanone

> <Canonical>
CCCCCC(C)=O

> <InChI Code>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

> <InChI Key>
CATSNJVOTSVZJV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12193
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.5425   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12193

> <CASRN>
110-44-1

> <Name>
Sorbic acid

> <Canonical>
CC=CC=CC(O)=O

> <InChI Code>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <InChI Key>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12206
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12206

> <CASRN>
110-62-3

> <Name>
Pentanal

> <Canonical>
CCCCC=O

> <InChI Code>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <InChI Key>
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12207
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12207

> <CASRN>
110-63-4

> <Name>
1,4-Butanediol

> <Canonical>
OCCCCO

> <InChI Code>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

> <InChI Key>
WERYXYBDKMZEQL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12209
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
12209

> <CASRN>
110-65-6

> <Name>
2-Butyne-1,4-diol

> <Canonical>
OCC#CCO

> <InChI Code>
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

> <InChI Key>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12212
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 O   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
> <CERAPP_ID>
12212

> <CASRN>
110-69-0

> <Name>
Butanal oxime

> <Canonical>
CCCCN=O

> <InChI Code>
InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3

> <InChI Key>
VVGONFMJWMFEMZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12214
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12214

> <CASRN>
110-73-6

> <Name>
2-(Ethylamino)ethanol

> <Canonical>
CCNCCO

> <InChI Code>
InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3

> <InChI Key>
MIJDSYMOBYNHOT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12217
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12217

> <CASRN>
110-80-5

> <Name>
2-Ethoxyethanol

> <Canonical>
CCOCCO

> <InChI Code>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <InChI Key>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12221
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12221

> <CASRN>
110-85-0

> <Name>
Piperazine

> <Canonical>
C1CNCCN1

> <InChI Code>
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

> <InChI Key>
GLUUGHFHXGJENI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12223
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12223

> <CASRN>
110-87-2

> <Name>
3,4-Dihydro-2H-pyran

> <Canonical>
C1CCOC=C1

> <InChI Code>
InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2

> <InChI Key>
BUDQDWGNQVEFAC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12226
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12226

> <CASRN>
110-91-8

> <Name>
Morpholine

> <Canonical>
C1COCCN1

> <InChI Code>
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

> <InChI Key>
YNAVUWVOSKDBBP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25016
  -INDIGO-02281413432D

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 17  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
25016

> <CASRN>
110235-47-7

> <Name>
Mepanipyrim

> <Canonical>
Cc1cc(C#CC)[n]c(Nc2ccccc2)[n]1

> <InChI Code>
InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

> <InChI Key>
CIFWZNRJIBNXRE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25018
  -INDIGO-02281413432D

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 40 43  1  0  0  0  0
 43 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
 47  1  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <CERAPP_ID>
25018

> <CASRN>
110488-70-5

> <Name>
Dimethomorph

> <Canonical>
COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+

> <InChI Key>
QNBTYORWCCMPQP-NBVRZTHBSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12703
  -INDIGO-02281413432D

 67 66  0  0  0  0  0  0  0  0999 V2000
  -12.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1998   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8002   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8002   -2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9998   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8002    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1998   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1998    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000    1.6000    0.0000 H   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
  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  1 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
 20 21  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
 24 25  1  0  0  0  0
 25 26  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
M  END
> <CERAPP_ID>
12703

> <CASRN>
11099-07-3

> <Name>
Glyceryl stearates

> <Canonical>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <InChI Code>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

> <InChI Key>
VBICKXHEKHSIBG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12237
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   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
  3  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
  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12237

> <CASRN>
111-11-5

> <Name>
Methyl octanoate

> <Canonical>
CCCCCCCC(=O)OC

> <InChI Code>
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

> <InChI Key>
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12240
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   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
  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12240

> <CASRN>
111-14-8

> <Name>
Heptanoic acid

> <Canonical>
CCCCCCC(O)=O

> <InChI Code>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <InChI Key>
MNWFXJYAOYHMED-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12241
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.5425    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    3.2000    0.0000 H   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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  2 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12241

> <CASRN>
111-15-9

> <Name>
2-Ethoxyethyl acetate

> <Canonical>
CCOCCOC(C)=O

> <InChI Code>
InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3

> <InChI Key>
SVONRAPFKPVNKG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12245
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12245

> <CASRN>
111-20-6

> <Name>
Decanedioic acid

> <Canonical>
OC(=O)CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <InChI Key>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12246
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   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
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    2.1856    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
M  END
> <CERAPP_ID>
12246

> <CASRN>
111-21-7

> <Name>
Triethylene glycol diacetate

> <Canonical>
CC(=O)OCCOCCOCCOC(C)=O

> <InChI Code>
InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3

> <InChI Key>
OVOUKWFJRHALDD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12251
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12251

> <CASRN>
111-27-3

> <Name>
1-Hexanol

> <Canonical>
CCCCCCO

> <InChI Code>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <InChI Key>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12254
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <CERAPP_ID>
12254

> <CASRN>
111-30-8

> <Name>
Glutaraldehyde

> <Canonical>
O=CCCCC=O

> <InChI Code>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <InChI Key>
SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12258
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 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
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12258

> <CASRN>
111-40-0

> <Name>
Diethylenetriamine

> <Canonical>
NCCNCCN

> <InChI Code>
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

> <InChI Key>
RPNUMPOLZDHAAY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12260
  -INDIGO-02281413432D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12260

> <CASRN>
111-42-2

> <Name>
Diethanolamine

> <Canonical>
OCCNCCO

> <InChI Code>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <InChI Key>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12262
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.3856    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    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
   -1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <CERAPP_ID>
12262

> <CASRN>
111-44-4

> <Name>
Bis(2-chloroethyl) ether

> <Canonical>
ClCCOCCCl

> <InChI Code>
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

> <InChI Key>
ZNSMNVMLTJELDZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12263
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12263

> <CASRN>
111-46-6

> <Name>
Diethylene glycol

> <Canonical>
OCCOCCO

> <InChI Code>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <InChI Key>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12266
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3134    3.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    3.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    5.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    3.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    2.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.4640    0.0000 H   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
   -0.9661   -1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -1.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    0.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    4.6687    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17  1  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12266

> <CASRN>
111-49-9

> <Name>
Hexamethyleneimine

> <Canonical>
C1CCCCCN1

> <InChI Code>
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2

> <InChI Key>
ZSIQJIWKELUFRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12268
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12268

> <CASRN>
111-55-7

> <Name>
1,2-Ethanediol diacetate

> <Canonical>
CC(=O)OCCOC(C)=O

> <InChI Code>
InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3

> <InChI Key>
JTXMVXSTHSMVQF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12272
  -INDIGO-02281413432D

 60 59  0  0  0  0  0  0  0  0999 V2000
  -19.9997   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6002    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.4001   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  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
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 17 22  1  0  0  0  0
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 13 31  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
  1 60  2  0  0  0  0
M  END
> <CERAPP_ID>
12272

> <CASRN>
111-62-6

> <Name>
Ethyl oleate

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)OCC

> <InChI Code>
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-

> <InChI Key>
LVGKNOAMLMIIKO-QXMHVHEDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12277
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
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  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12277

> <CASRN>
111-69-3

> <Name>
Hexanedinitrile

> <Canonical>
N#CCCCCC#N

> <InChI Code>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

> <InChI Key>
BTGRAWJCKBQKAO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12280
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -6.9281   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7426   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -0.0000    0.0000 H   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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12280

> <CASRN>
111-76-2

> <Name>
2-Butoxyethanol

> <Canonical>
CCCCOCCO

> <InChI Code>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

> <InChI Key>
POAOYUHQDCAZBD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12281
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12281

> <CASRN>
111-77-3

> <Name>
Diethylene glycol monomethyl ether

> <Canonical>
COCCOCCO

> <InChI Code>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

> <InChI Key>
SBASXUCJHJRPEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12286
  -INDIGO-02281413432D

 41 40  0  0  0  0  0  0  0  0999 V2000
    9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   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
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  4  6  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
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 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
M  END
> <CERAPP_ID>
12286

> <CASRN>
111-82-0

> <Name>
Methyl dodecanoate

> <Canonical>
CCCCCCCCCCCC(=O)OC

> <InChI Code>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

> <InChI Key>
UQDUPQYQJKYHQI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12288
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12288

> <CASRN>
111-84-2

> <Name>
Nonane

> <Canonical>
CCCCCCCCC

> <InChI Code>
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

> <InChI Key>
BKIMMITUMNQMOS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12291
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
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    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12291

> <CASRN>
111-87-5

> <Name>
1-Octanol

> <Canonical>
CCCCCCCCO

> <InChI Code>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <InChI Key>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12293
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12293

> <CASRN>
111-90-0

> <Name>
2-(2-Ethoxyethoxy)ethanol

> <Canonical>
CCOCCOCCO

> <InChI Code>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

> <InChI Key>
XXJWXESWEXIICW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12297
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
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   -5.5426    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12297

> <CASRN>
111-96-6

> <Name>
Bis(2-methoxyethyl) ether

> <Canonical>
COCCOCCOC

> <InChI Code>
InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3

> <InChI Key>
SBZXBUIDTXKZTM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13698
  -INDIGO-02281413432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
> <CERAPP_ID>
13698

> <CASRN>
1111-78-0

> <Name>
Ammonium carbamate

> <Canonical>
NC(O)=O

> <InChI Code>
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

> <InChI Key>
KXDHJXZQYSOELW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15443
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0001    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <CERAPP_ID>
15443

> <CASRN>
1112-39-6

> <Name>
Dimethoxydimethylsilane

> <Canonical>
C[Si](C)(OC)OC

> <InChI Code>
InChI=1S/C4H12O2Si/c1-5-7(3,4)6-2/h1-4H3

> <InChI Key>
JJQZDUKDJDQPMQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15450
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.7712   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7281    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <CERAPP_ID>
15450

> <CASRN>
1114-71-2

> <Name>
Pebulate

> <Canonical>
CCN(CCCC)C(=O)SCCC

> <InChI Code>
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

> <InChI Key>
SGEJQUSYQTVSIU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15468
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5999   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   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
  3  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
  3  8  1  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
  1 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <CERAPP_ID>
15468

> <CASRN>
1118-92-9

> <Name>
N,N-Dimethyloctanamide

> <Canonical>
CCCCCCCC(=O)N(C)C

> <InChI Code>
InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3

> <InChI Key>
VHRUBWHAOUIMDW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25042
  -INDIGO-02281413432D

 58 60  0  0  0  0  0  0  0  0999 V2000
   16.8832    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5888    1.2762    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   16.3887    2.6617    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   15.3182    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6507    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9834    6.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1725    5.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4619    6.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850    3.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7034   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9783   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4565   -1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3108   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  4  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  1  0  0  0  0
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 14 15  4  0  0  0  0
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 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 14  4  0  0  0  0
 38 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 43  4  0  0  0  0
 43  2  4  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48 49  1  0  0  0  0
 48 50  4  0  0  0  0
 50 51  1  0  0  0  0
 50 52  4  0  0  0  0
 52 53  1  0  0  0  0
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 54 45  4  0  0  0  0
 54 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END
> <CERAPP_ID>
25042

> <CASRN>
111812-58-9

> <Name>
Fenpyroximate (Z,E)

> <Canonical>
Cc1[n][n](C)c(Oc2ccccc2)c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C

> <InChI Code>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

> <InChI Key>
YYJNOYZRYGDPNH-MFKUBSTISA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15469
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    4.0001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
15469

> <CASRN>
1119-40-0

> <Name>
Dimethyl glutarate

> <Canonical>
COC(=O)CCCC(=O)OC

> <InChI Code>
InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3

> <InChI Key>
XTDYIOOONNVFMA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25049
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   -3.6107    4.5428    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 10  4  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <CERAPP_ID>
25049

> <CASRN>
111988-49-9

> <Name>
Thiacloprid

> <Canonical>
N#CN=C1SCCN1Cc1ccc(Cl)[n]c1

> <InChI Code>
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

> <InChI Key>
HOKKPVIRMVDYPB-UVTDQMKNSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25050
  -INDIGO-02281413432D

 46 47  0  0  0  0  0  0  0  0999 V2000
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    0.0001    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 24  4  0  0  0  0
 24  8  4  0  0  0  0
  7 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 27  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <CERAPP_ID>
25050

> <CASRN>
111991-09-4

> <Name>
Nicosulfuron

> <Canonical>
CN(C)C(=O)c1ccc[n]c1S(=O)(=O)NC(=O)Nc1[n]c(cc([n]1)OC)OC

> <InChI Code>
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)

> <InChI Key>
RTCOGUMHFFWOJV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12300
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
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   12.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 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
 20 21  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
12300

> <CASRN>
112-00-5

> <Name>
Dodecyltrimethylammonium chloride

> <Canonical>
CCCCCCCCCCCC[N+](C)(C)C

> <InChI Code>
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

> <InChI Key>
VICYBMUVWHJEFT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12303
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    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
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 H   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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12303

> <CASRN>
112-05-0

> <Name>
Nonanoic acid

> <Canonical>
CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

> <InChI Key>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12305
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3139   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1568    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    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
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    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.3856    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12305

> <CASRN>
112-07-2

> <Name>
2-Butoxyethyl acetate

> <Canonical>
CCCCOCCOC(C)=O

> <InChI Code>
InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3

> <InChI Key>
NQBXSWAWVZHKBZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12307
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 H   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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
12307

> <CASRN>
112-12-9

> <Name>
2-Undecanone

> <Canonical>
CCCCCCCCCC(C)=O

> <InChI Code>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

> <InChI Key>
KYWIYKKSMDLRDC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12308
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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   -8.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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
  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  1 32  2  0  0  0  0
M  END
> <CERAPP_ID>
12308

> <CASRN>
112-14-1

> <Name>
Octyl acetate

> <Canonical>
CCCCCCCCOC(C)=O

> <InChI Code>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3

> <InChI Key>
YLYBTZIQSIBWLI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12315
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
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   -7.2001   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0143   -3.5713    0.0000 H   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
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
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  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12315

> <CASRN>
112-25-4

> <Name>
2-(Hexyloxy)ethanol

> <Canonical>
CCCCCCOCCO

> <InChI Code>
InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3

> <InChI Key>
UPGSWASWQBLSKZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12317
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
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   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282    0.8000    0.0000 H   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
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
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  8 15  1  0  0  0  0
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  5 18  1  0  0  0  0
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  3 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12317

> <CASRN>
112-27-6

> <Name>
Triethylene glycol

> <Canonical>
OCCOCCOCCO

> <InChI Code>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

> <InChI Key>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12319
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
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  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
12319

> <CASRN>
112-30-1

> <Name>
Decanol

> <Canonical>
CCCCCCCCCCO

> <InChI Code>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <InChI Key>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12320
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
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   -8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1999    1.3856    0.0000 H   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  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
12320

> <CASRN>
112-31-2

> <Name>
Decanal

> <Canonical>
CCCCCCCCCC=O

> <InChI Code>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <InChI Key>
KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12321
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0852    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12321

> <CASRN>
112-34-5

> <Name>
2-(2-Butoxyethoxy)ethanol

> <Canonical>
CCCCOCCOCCO

> <InChI Code>
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

> <InChI Key>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12322
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
    5.5427   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3138   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12322

> <CASRN>
112-35-6

> <Name>
2-[2-(2-Methoxyethoxy)ethoxy]ethanol

> <Canonical>
COCCOCCOCCO

> <InChI Code>
InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3

> <InChI Key>
JLGLQAWTXXGVEM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12325
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <CERAPP_ID>
12325

> <CASRN>
112-38-9

> <Name>
Undecylenic acid

> <Canonical>
C=CCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

> <InChI Key>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12329
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
    8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    1.6000    0.0000 H   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
  1  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
12329

> <CASRN>
112-42-5

> <Name>
1-Undecanol

> <Canonical>
CCCCCCCCCCCO

> <InChI Code>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <InChI Key>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12332
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1568    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9283   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 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
 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
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
12332

> <CASRN>
112-49-2

> <Name>
Triethylene glycol dimethyl ether

> <Canonical>
COCCOCCOCCOC

> <InChI Code>
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

> <InChI Key>
YFNKIDBQEZZDLK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12333
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9569    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3138   -0.0000    0.0000 H   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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
12333

> <CASRN>
112-50-5

> <Name>
2-[2-(2-Ethoxyethoxy)ethoxy]ethanol

> <Canonical>
CCOCCOCCOCCO

> <InChI Code>
InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

> <InChI Key>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12335
  -INDIGO-02281413432D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
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  8 28  1  0  0  0  0
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  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
12335

> <CASRN>
112-53-8

> <Name>
1-Dodecanol

> <Canonical>
CCCCCCCCCCCCO

> <InChI Code>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <InChI Key>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12337
  -INDIGO-02281413432D

 39 38  0  0  0  0  0  0  0  0999 V2000
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   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
12337

> <CASRN>
112-55-0

> <Name>
1-Dodecanethiol

> <Canonical>
CCCCCCCCCCCCS

> <InChI Code>
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <InChI Key>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12341
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
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    6.9282   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  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
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 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 10 20  1  0  0  0  0
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  9 22  1  0  0  0  0
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  7 24  1  0  0  0  0
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  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
12341

> <CASRN>
112-60-7

> <Name>
Tetraethylene glycol

> <Canonical>
OCCOCCOCCOCCO

> <InChI Code>
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

> <InChI Key>
UWHCKJMYHZGTIT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12344
  -INDIGO-02281413432D

 55 54  0  0  0  0  0  0  0  0999 V2000
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    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 21 24  1  0  0  0  0
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 11 38  1  0  0  0  0
 10 39  1  0  0  0  0
  9 40  1  0  0  0  0
  8 41  1  0  0  0  0
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  7 43  1  0  0  0  0
  6 44  1  0  0  0  0
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  2 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <CERAPP_ID>
12344

> <CASRN>
112-63-0

> <Name>
Methyl linoleate

> <Canonical>
CCCCCC=CCC=CCCCCCCCC(=O)OC

> <InChI Code>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

> <InChI Key>
WTTJVINHCBCLGX-NQLNTKRDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12349
  -INDIGO-02281413432D

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  8 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
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  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
12349

> <CASRN>
112-70-9

> <Name>
1-Tridecanol

> <Canonical>
CCCCCCCCCCCCCO

> <InChI Code>
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

> <InChI Key>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12351
  -INDIGO-02281413432D

 45 44  0  0  0  0  0  0  0  0999 V2000
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  -12.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 44  1  0  0  0  0
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M  END
> <CERAPP_ID>
12351

> <CASRN>
112-72-1

> <Name>
1-Tetradecanol

> <Canonical>
CCCCCCCCCCCCCCO

> <InChI Code>
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

> <InChI Key>
HLZKNKRTKFSKGZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12355
  -INDIGO-02281413432D

 54 53  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2002   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2002    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8001   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8001    0.0000    0.0000 O   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  2  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
  9 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 54  2  0  0  0  0
M  END
> <CERAPP_ID>
12355

> <CASRN>
112-80-1

> <Name>
Oleic acid

> <Canonical>
CCCCCCCCC=CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <InChI Key>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13163
  -INDIGO-02281413432D

 55 54  0  0  0  0  0  0  0  0999 V2000
  -13.5999   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    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
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9855   -0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2143   -2.1856    0.0000 O   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
  1  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
 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  1 54  2  0  0  0  0
  1 55  2  0  0  0  0
M  END
> <CERAPP_ID>
13163

> <CASRN>
1120-01-0

> <Name>
Sodium hexyldecyl sulfate

> <Canonical>
CCCCCCCCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)

> <InChI Key>
LPTIRUACFKQDHZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15477
  -INDIGO-02281413432D

 35 34  0  0  0  0  0  0  0  0999 V2000
    8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 H   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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
15477

> <CASRN>
1120-21-4

> <Name>
Undecane

> <Canonical>
CCCCCCCCCCC

> <InChI Code>
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3

> <InChI Key>
RSJKGSCJYJTIGS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15481
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2 13  2  0  0  0  0
M  END
> <CERAPP_ID>
15481

> <CASRN>
1120-71-4

> <Name>
1,3-Propane sultone

> <Canonical>
O=S1(=O)CCCO1

> <InChI Code>
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2

> <InChI Key>
FSSPGSAQUIYDCN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25055
  -INDIGO-02281413432D

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 17 29  2  0  0  0  0
  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 31  4  0  0  0  0
 40 41  1  0  0  0  0
  1 42  2  0  0  0  0
M  END
> <CERAPP_ID>
25055

> <CASRN>
112226-61-6

> <Name>
Halofenozide

> <Canonical>
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

> <InChI Key>
CNKHSLKYRMDDNQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25056
  -INDIGO-02281413432D

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 34  1  4  0  0  0  0
M  END
> <CERAPP_ID>
25056

> <CASRN>
112281-77-3

> <Name>
Tetraconazole

> <Canonical>
FC(F)C(F)(F)OCC(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

> <InChI Key>
LQDARGUHUSPFNL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25060
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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 47 52  4  0  0  0  0
 52 37  4  0  0  0  0
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  1 54  2  0  0  0  0
M  END
> <CERAPP_ID>
25060

> <CASRN>
112410-23-8

> <Name>
Tebufenozide

> <Canonical>
CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C

> <InChI Code>
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

> <InChI Key>
QYPNKSZPJQQLRK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25028
  -INDIGO-02281413432D

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 41 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <CERAPP_ID>
25028

> <CASRN>
112529-15-4

> <Name>
Pioglitazone hydrochloride

> <Canonical>
CCc1c[n]c(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1

> <InChI Code>
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

> <InChI Key>
HYAFETHFCAUJAY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25066
  -INDIGO-02281413432D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25066

> <CASRN>
112733-06-9

> <Name>
Zenarestat

> <Canonical>
OC(=O)CN1c2cc(Cl)ccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O

> <InChI Code>
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

> <InChI Key>
SXONDGSPUVNZLO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25068
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25068

> <CASRN>
112809-51-5

> <Name>
Letrozole

> <Canonical>
N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

> <InChI Key>
HPJKCIUCZWXJDR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
12374
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12374

> <CASRN>
113-48-4

> <Name>
MGK-264

> <Canonical>
CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC

> <InChI Code>
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3

> <InChI Key>
WLLGXSLBOPFWQV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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$$$$
25077
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25077

> <CASRN>
113136-77-9

> <Name>
Cyclanilide

> <Canonical>
OC(=O)C1(CC1)C(=O)Nc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)

> <InChI Key>
GLWWLNJJJCTFMZ-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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$$$$
15509
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15509

> <CASRN>
1134-23-2

> <Name>
Cycloate

> <Canonical>
CCN(C1CCCCC1)C(=O)SCC

> <InChI Code>
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

> <InChI Key>
DFCAFRGABIXSDS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25086
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25086

> <CASRN>
113734-18-2

> <Name>
CP-114271

> <Canonical>
CC(Cc1ccc(cc1)OCC(O)=O)NCC(O)c1c[s]c([n]1)C(F)(F)F

> <InChI Code>
InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)

> <InChI Key>
YVIXXPCJZAUQHJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12382
  -INDIGO-02281413432D

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 82112  1  0  0  0  0
112  1  1  0  0  0  0
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113115  1  0  0  0  0
113116  1  0  0  0  0
112117  1  0  0  0  0
  1118  1  0  0  0  0
M  END
> <CERAPP_ID>
12382

> <CASRN>
114-07-8

> <Name>
Erythromycin

> <Canonical>
COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O

> <InChI Code>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <InChI Key>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12383
  -INDIGO-02281413432D

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 21  4  4  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
12383

> <CASRN>
114-26-1

> <Name>
Propoxur

> <Canonical>
CNC(=O)Oc1ccccc1OC(C)C

> <InChI Code>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <InChI Key>
ISRUGXGCCGIOQO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15517
  -INDIGO-02281413432D

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    0.0001    3.2000    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
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  4  7  4  0  0  0  0
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 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <CERAPP_ID>
15517

> <CASRN>
1143-38-0

> <Name>
Anthralin

> <Canonical>
Oc1cccc2Cc3cccc(O)c3C(=O)c12

> <InChI Code>
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

> <InChI Key>
NUZWLKWWNNJHPT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25093
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  2  4  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
 18 21  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41  1  2  0  0  0  0
M  END
> <CERAPP_ID>
25093

> <CASRN>
114311-32-9

> <Name>
Imazamox

> <Canonical>
CC1(N=C(NC1=O)c1[n]cc(COC)cc1C(O)=O)C(C)C

> <InChI Code>
InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)

> <InChI Key>
NUPJIGQFXCQJBK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25094
  -INDIGO-02281413432D

 41 43  0  0  0  0  0  0  0  0999 V2000
    9.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    3.0071    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.1996    4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0944   -3.0071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2747   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    0.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 12  4  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  3  0  0  0  0
 10 23  1  0  0  0  0
 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 23  4  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40  2  4  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <CERAPP_ID>
25094

> <CASRN>
114369-43-6

> <Name>
Fenbuconazole

> <Canonical>
N#CC(C[n]1c[n]c[n]1)(CCc1ccc(Cl)cc1)c1ccccc1

> <InChI Code>
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

> <InChI Key>
RQDJADAKIFFEKQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12404
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.6415   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -3.8290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.2136    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    2.4571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    1.9344    0.0000 Cl  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
    1.2858    0.9523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -2.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -3.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -0.3890    0.0000 Cl  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
  3  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15  3  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
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22  1  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12404

> <CASRN>
115-28-6

> <Name>
Chlorendic acid

> <Canonical>
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <InChI Code>
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

> <InChI Key>
DJKGDNKYTKCJKD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12407
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.2779   -1.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    3.0070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.7291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.2256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -3.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -1.1113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    1.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.6041    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12407

> <CASRN>
115-32-2

> <Name>
Dicofol

> <Canonical>
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

> <InChI Key>
UOAMTSKGCBMZTC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12411
  -INDIGO-02281413432D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -2.2420   -1.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    3.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0706    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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -4.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    1.3409    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    4.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    5.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    5.3278    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    5.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    3.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  4  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 12  4  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 24  4  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36  1  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <CERAPP_ID>
12411

> <CASRN>
115-39-9

> <Name>
Bromophenol blue

> <Canonical>
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1

> <InChI Code>
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

> <InChI Key>
UDSAIICHUKSCKT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0394

> <Binding>
0.0394

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
355.696976324307

> <Binding (AC50)>
355.696976324307

$$$$
12418
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.5543   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5543    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.4800    0.0000 H   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
  1  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12418

> <CASRN>
115-77-5

> <Name>
Pentaerythritol

> <Canonical>
OCC(CO)(CO)CO

> <InChI Code>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

> <InChI Key>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12427
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
    1.0778    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    2.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4986   -3.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9097   -3.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9619   -0.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    3.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    3.5086    0.0000 H   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
  3  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
  3  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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
 18 23  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
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
12427

> <CASRN>
115-95-7

> <Name>
Linalyl acetate

> <Canonical>
CC(C)=CCCC(C)(C=C)OC(C)=O

> <InChI Code>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

> <InChI Key>
UWKAYLJWKGQEPM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12428
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.5999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    5.5426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5426   -1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12428

> <CASRN>
115-96-8

> <Name>
Tris(2-chloroethyl) phosphate

> <Canonical>
O=P(OCCCl)(OCCCl)OCCCl

> <InChI Code>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <InChI Key>
HQUQLFOMPYWACS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15528
  -INDIGO-02281413432D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   -8.8736    1.7277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4321    2.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    2.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    1.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4864   -1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -2.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5489    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4347   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129   -1.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680    3.1692    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22  6  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  2  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 28  4  0  0  0  0
 40 41  1  0  0  0  0
  2 42  2  0  0  0  0
M  END
> <CERAPP_ID>
15528

> <CASRN>
1156-19-0

> <Name>
Tolazamide

> <Canonical>
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <InChI Code>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <InChI Key>
OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12432
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
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    1.5035    2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1222    2.9613    0.0000 H   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
  1  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 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
 16 25  1  0  0  0  0
 25  1  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12432

> <CASRN>
116-02-9

> <Name>
3,3,5-Trimethylcyclohexanol

> <Canonical>
CC1CC(O)CC(C)(C)C1

> <InChI Code>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

> <InChI Key>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12433
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
  2 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  2  0  0  0  0
 12 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12433

> <CASRN>
116-06-3

> <Name>
Aldicarb

> <Canonical>
CNC(=O)ON=CC(C)(C)SC

> <InChI Code>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)

> <InChI Key>
QGLZXHRNAYXIBU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12440
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.0707   -1.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -2.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -4.0818    0.0000 H   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
    1.4381    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    1.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9214   -4.0363    0.0000 O   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <CERAPP_ID>
12440

> <CASRN>
116-25-6

> <Name>
1-(Hydroxymethyl)-5,5-dimethylhydantoin

> <Canonical>
CC1(C)C(=O)NC(=O)N1CO

> <InChI Code>
InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)

> <InChI Key>
SIQZJFKTROUNPI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25127
  -INDIGO-02281413432D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    4.5844   -0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.3221    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    4.3779    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    5.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    3.2919    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.2047   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    2.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
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  9 21  1  0  0  0  0
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 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <CERAPP_ID>
25127

> <CASRN>
116255-48-2

> <Name>
Bromuconazole

> <Canonical>
Clc1cc(Cl)c(cc1)C1(CC(Br)CO1)C[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

> <InChI Key>
HJJVPARKXDDIQD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15538
  -INDIGO-02281413432D

 54 54  0  0  0  0  0  0  0  0999 V2000
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  4  0  0  0  0
 42 43  1  0  0  0  0
 42 44  4  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 50 53  4  0  0  0  0
 53 41  4  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <CERAPP_ID>
15538

> <CASRN>
1166-52-5

> <Name>
Dodecyl gallate

> <Canonical>
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

> <InChI Code>
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

> <InChI Key>
RPWFJAMTCNSJKK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25137
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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  -15.2420    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 18  4  0  0  0  0
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 17 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <CERAPP_ID>
25137

> <CASRN>
116714-46-6

> <Name>
Novaluron

> <Canonical>
O=C(NC(=O)Nc1cc(Cl)c(cc1)OC(F)(F)C(F)OC(F)(F)F)c1c(F)cccc1F

> <InChI Code>
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

> <InChI Key>
NJPPVKZQTLUDBO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12455
  -INDIGO-02281413432D

 15 16  0  0  0  0  0  0  0  0999 V2000
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 12  3  4  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
 15  2  1  0  0  0  0
M  END
> <CERAPP_ID>
12455

> <CASRN>
117-08-8

> <Name>
Tetrachlorophthalic anhydride

> <Canonical>
O=C1OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl

> <InChI Code>
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

> <InChI Key>
AUHHYELHRWCWEZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12467
  -INDIGO-02281413432D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  1  0  0  0  0
 15  9  4  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12467

> <CASRN>
117-80-6

> <Name>
Dichlone

> <Canonical>
O=C1c2ccccc2C(=O)C(Cl)=C1Cl

> <InChI Code>
InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H

> <InChI Key>
SVPKNMBRVBMTLB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12468
  -INDIGO-02281413432D

 66 66  0  0  0  0  0  0  0  0999 V2000
   -5.6000   -1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 52 57  1  0  0  0  0
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 51 59  1  0  0  0  0
 51 60  1  0  0  0  0
 50 61  1  0  0  0  0
 50 62  1  0  0  0  0
 42 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
 39 66  2  0  0  0  0
M  END
> <CERAPP_ID>
12468

> <CASRN>
117-81-7

> <Name>
Di(2-ethylhexyl) phthalate

> <Canonical>
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

> <InChI Key>
BJQHLKABXJIVAM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12471
  -INDIGO-02281413432D

 66 66  0  0  0  0  0  0  0  0999 V2000
    5.6000   -6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
12471

> <CASRN>
117-84-0

> <Name>
Dioctyl phthalate

> <Canonical>
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

> <InChI Code>
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

> <InChI Key>
MQIUGAXCHLFZKX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25144
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25144

> <CASRN>
117337-19-6

> <Name>
Fluthiacet-methyl

> <Canonical>
COC(=O)CSc1cc(N=C2SC(=O)N3CCCCN32)c(F)cc1Cl

> <InChI Code>
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

> <InChI Key>
ZCNQYNHDVRPZIH-JXAWBTAJSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25150
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25150

> <CASRN>
117718-60-2

> <Name>
Thiazopyr

> <Canonical>
CC(C)Cc1c(C2=NCCS2)c([n]c(C(F)F)c1C(=O)OC)C(F)(F)F

> <InChI Code>
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

> <InChI Key>
YIJZJEYQBAAWRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
12482
  -INDIGO-02281413432D

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   -4.8000   -1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 18 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 13  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12482

> <CASRN>
118-47-8

> <Name>
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-

> <Canonical>
OC(=O)C1CC(=O)N(N=1)c1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)

> <InChI Key>
TYCNXOAPQGVAQU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12484
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.0349    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.4945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -2.5405    0.0000 O   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
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.8161    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12484

> <CASRN>
118-52-5

> <Name>
1,3-Dichloro-5,5-dimethylhydantoin

> <Canonical>
CC1(C)C(=O)N(Cl)C(=O)N1Cl

> <InChI Code>
InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3

> <InChI Key>
KEQGZUUPPQEDPF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12485
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  3 16  2  0  0  0  0
  2 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  1  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12485

> <CASRN>
118-55-8

> <Name>
Phenyl salicylate

> <Canonical>
Oc1ccccc1C(=O)Oc1ccccc1

> <InChI Code>
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

> <InChI Key>
ZQBAKBUEJOMQEX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
2.06E-4

> <Binding>
2.06E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
95539.8341856043

> <Binding (AC50)>
95539.8341856043

$$$$
12493
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 O   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
    1.2256   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.0285    0.0000 H   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <CERAPP_ID>
12493

> <CASRN>
118-71-8

> <Name>
Maltol

> <Canonical>
CC1OC=CC(=O)C1=O

> <InChI Code>
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-4H,1H3

> <InChI Key>
HYMLWHLQFGRFIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12496
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
12496

> <CASRN>
118-79-6

> <Name>
2,4,6-Tribromophenol

> <Canonical>
Oc1c(Br)cc(Br)cc1Br

> <InChI Code>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <InChI Key>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12497
  -INDIGO-02281413432D

 75 76  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    1.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8945    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4418    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3980    2.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944    3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    2.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8721    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8508   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2364    0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1286    1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0508   -1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1999   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4000   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <CERAPP_ID>
12497

> <CASRN>
118-82-1

> <Name>
4,4'-Methylenebis(2,6-di-t-butylphenol)

> <Canonical>
CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <InChI Code>
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

> <InChI Key>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12502
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
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 14  4  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12502

> <CASRN>
118-93-4

> <Name>
2-Hydroxyacetophenone

> <Canonical>
CC(=O)c1ccccc1O

> <InChI Code>
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3

> <InChI Key>
JECYUBVRTQDVAT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25160
  -INDIGO-02281413432D

 56 57  0  0  0  0  0  0  0  0999 V2000
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 53 20  1  0  0  0  0
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 19 56  1  0  0  0  0
M  END
> <CERAPP_ID>
25160

> <CASRN>
118134-30-8

> <Name>
Spiroxamine

> <Canonical>
CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC

> <InChI Code>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

> <InChI Key>
PUYXTUJWRLOUCW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15567
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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   -2.4418    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5712    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    2.9856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <CERAPP_ID>
15567

> <CASRN>
1189-08-8

> <Name>
1,3-Butyleneglycol dimethacrylate

> <Canonical>
CC(=C)C(=O)OCCC(C)OC(=O)C(C)=C

> <InChI Code>
InChI=1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3

> <InChI Key>
VDYWHVQKENANGY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12506
  -INDIGO-02281413432D

 72 72  0  0  0  0  0  0  0  0999 V2000
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0001   11.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   12.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   13.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   15.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001   18.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 24  1  0  0  0  0
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 19 30  1  0  0  0  0
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 18 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 11 44  2  0  0  0  0
  1 45  1  0  0  0  0
 45 46  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 52 60  1  0  0  0  0
 52 61  1  0  0  0  0
 51 62  1  0  0  0  0
 51 63  1  0  0  0  0
 50 64  1  0  0  0  0
 50 65  1  0  0  0  0
 49 66  1  0  0  0  0
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 48 69  1  0  0  0  0
 47 70  1  0  0  0  0
 47 71  1  0  0  0  0
 45 72  2  0  0  0  0
M  END
> <CERAPP_ID>
12506

> <CASRN>
119-07-3

> <Name>
Octyl decyl phthalate

> <Canonical>
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

> <InChI Code>
InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3

> <InChI Key>
LVAGMBHLXLZJKZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12516
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
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  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12516

> <CASRN>
119-36-8

> <Name>
Methyl salicylate

> <Canonical>
COC(=O)c1ccccc1O

> <InChI Code>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <InChI Key>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12521
  -INDIGO-02281413432D

 57 58  0  0  0  0  0  0  0  0999 V2000
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    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1999   -6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 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
  3 17  4  0  0  0  0
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 26  2  4  0  0  0  0
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 38 40  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 32 46  4  0  0  0  0
 46 47  1  0  0  0  0
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 53 28  4  0  0  0  0
 53 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
  1 57  1  0  0  0  0
M  END
> <CERAPP_ID>
12521

> <CASRN>
119-47-1

> <Name>
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)

> <Canonical>
CC(C)(C)c1cc(C)cc(Cc2cc(C)cc(c2O)C(C)(C)C)c1O

> <InChI Code>
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

> <InChI Key>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12523
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26  1  4  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12523

> <CASRN>
119-53-9

> <Name>
Benzoin

> <Canonical>
OC(C(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

> <InChI Key>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12526
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
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 17 20  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12526

> <CASRN>
119-64-2

> <Name>
Tetralin

> <Canonical>
C1CCCc2ccccc21

> <InChI Code>
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

> <InChI Key>
CXWXQJXEFPUFDZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12530
  -INDIGO-02281413432D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  6  4  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <CERAPP_ID>
12530

> <CASRN>
119-90-4

> <Name>
3,3'-Dimethoxybenzidine

> <Canonical>
COc1cc(ccc1N)-c1cc(OC)c(N)cc1

> <InChI Code>
InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3

> <InChI Key>
JRBJSXQPQWSCCF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15575
  -INDIGO-02281413432D

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  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <CERAPP_ID>
15575

> <CASRN>
1191-50-0

> <Name>
Sodium tetradecyl sulfate

> <Canonical>
CCCCCCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <InChI Key>
URLJMZWTXZTZRR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15578
  -INDIGO-02281413432D

  8  8  0  0  0  0  0  0  0  0999 V2000
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    1.9239    1.7323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  1  1  0  0  0  0
M  END
> <CERAPP_ID>
15578

> <CASRN>
1192-52-5

> <Name>
4,5-Dichloro-3H-1,2-dithiol-3-one

> <Canonical>
O=C1SSC(Cl)=C1Cl

> <InChI Code>
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6

> <InChI Key>
QGSRKGWCQSATCL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15583
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
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M  END
> <CERAPP_ID>
15583

> <CASRN>
1194-65-6

> <Name>
Dichlobenil

> <Canonical>
N#Cc1c(Cl)cccc1Cl

> <InChI Code>
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

> <InChI Key>
YOYAIZYFCNQIRF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25186
  -INDIGO-02281413432D

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 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 30  4  0  0  0  0
 39 40  1  0  0  0  0
 28 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 23  4  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <CERAPP_ID>
25186

> <CASRN>
119446-68-3

> <Name>
Difenoconazole

> <Canonical>
CC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(cc1Cl)Oc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

> <InChI Key>
BQYJATMQXGBDHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25187
  -INDIGO-02281413432D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   -8.3896    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6700    5.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    3.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    2.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    1.2256    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30  1  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <CERAPP_ID>
25187

> <CASRN>
119515-38-7

> <Name>
Icaridin

> <Canonical>
CC(CC)OC(=O)N1CCCCC1CCO

> <InChI Code>
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

> <InChI Key>
QLHULAHOXSSASE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12542
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4001    4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    4.1569    0.0000 H   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
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    2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12542

> <CASRN>
120-36-5

> <Name>
Dichlorprop

> <Canonical>
CC(Oc1ccc(Cl)cc1Cl)C(O)=O

> <InChI Code>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

> <InChI Key>
MZHCENGPTKEIGP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12547
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.7714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  1 20  4  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  1  4  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12547

> <CASRN>
120-46-7

> <Name>
1,3-Diphenyl-1,3-propanedione

> <Canonical>
O=C(CC(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2

> <InChI Key>
NZZIMKJIVMHWJC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12550
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END
> <CERAPP_ID>
12550

> <CASRN>
120-51-4

> <Name>
Benzyl benzoate

> <Canonical>
O=C(OCc1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <InChI Key>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12552
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   -8.3138   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3138   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9569    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 22  4  0  0  0  0
 31 32  1  0  0  0  0
 21 33  2  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 18 36  1  0  0  0  0
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 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
12552

> <CASRN>
120-55-8

> <Name>
Diethylene glycol dibenzoate

> <Canonical>
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2

> <InChI Key>
NXQMCAOPTPLPRL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12556
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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
  3  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
  2  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  8  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12556

> <CASRN>
120-61-6

> <Name>
Dimethyl terephthalate

> <Canonical>
COC(=O)c1ccc(cc1)C(=O)OC

> <InChI Code>
InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

> <InChI Key>
WOZVHXUHUFLZGK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12558
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   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
  1  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  1  4  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  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
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12558

> <CASRN>
120-65-0

> <Name>
2-((Dimethylamino)methyl)phenol

> <Canonical>
CN(C)Cc1ccccc1O

> <InChI Code>
InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3

> <InChI Key>
FUIQBJHUESBZNU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12560
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.2000    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  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
 14 17  1  0  0  0  0
 13 18  4  0  0  0  0
 18  2  4  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12560

> <CASRN>
120-71-8

> <Name>
2-Methoxy-5-methylaniline

> <Canonical>
Cc1ccc(OC)c(N)c1

> <InChI Code>
InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3

> <InChI Key>
WXWCDTXEKCVRRO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12561
  -INDIGO-02281413432D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5217   -2.0944    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
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  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
12561

> <CASRN>
120-72-9

> <Name>
Indole

> <Canonical>
c1cccc2[nH]ccc21

> <InChI Code>
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

> <InChI Key>
SIKJAQJRHWYJAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12564
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12564

> <CASRN>
120-80-9

> <Name>
Catechol

> <Canonical>
Oc1ccccc1O

> <InChI Code>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

> <InChI Key>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12565
  -INDIGO-02281413432D

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    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
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  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <CERAPP_ID>
12565

> <CASRN>
120-82-1

> <Name>
1,2,4-Trichlorobenzene

> <Canonical>
Clc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <InChI Key>
PBKONEOXTCPAFI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12567
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
> <CERAPP_ID>
12567

> <CASRN>
120-92-3

> <Name>
Cyclopentanone

> <Canonical>
O=C1CCCC1

> <InChI Code>
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

> <InChI Key>
BGTOWKSIORTVQH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12570
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12570

> <CASRN>
120-95-6

> <Name>
2,4-Bis(2-methylbutan-2-yl)phenol

> <Canonical>
CC(C)(CC)c1cc(ccc1O)C(C)(C)CC

> <InChI Code>
InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3

> <InChI Key>
WMVJWKURWRGJCI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25194
  -INDIGO-02281413432D

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   -7.2000    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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
  6 13  4  0  0  0  0
 13  1  4  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
  1 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  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
 22 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 17  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
25194

> <CASRN>
120068-37-3

> <Name>
Fipronil

> <Canonical>
Nc1c(c(C#N)[n][n]1-c1c(Cl)cc(cc1Cl)C(F)(F)F)S(=O)C(F)(F)F

> <InChI Code>
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

> <InChI Key>
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25197
  -INDIGO-02281413432D

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    3.8688    4.1879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1980    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3569   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
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  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  5  4  0  0  0  0
 17 18  1  0  0  0  0
  4 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  2  0  0  0  0
 19 32  4  0  0  0  0
 32  1  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
> <CERAPP_ID>
25197

> <CASRN>
120116-88-3

> <Name>
Cyazofamid

> <Canonical>
CN(C)S(=O)(=O)[n]1c(c(Cl)[n]c1C#N)-c1ccc(C)cc1

> <InChI Code>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

> <InChI Key>
YXKMMRDKEKCERS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12572
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
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    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    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
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   -2.8891   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8285   -2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7034   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7712    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 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
  3 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  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
 19 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27  2  4  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12572

> <CASRN>
121-00-6

> <Name>
2-tert-Butyl-4-methoxyphenol

> <Canonical>
COc1cc(c(O)cc1)C(C)(C)C

> <InChI Code>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

> <InChI Key>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12574
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3857    0.8000    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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  CHG  4   8   1   9  -1  14   1  15  -1
M  END
> <CERAPP_ID>
12574

> <CASRN>
121-14-2

> <Name>
2,4-Dinitrotoluene

> <Canonical>
Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3

> <InChI Key>
RMBFBMJGBANMMK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12580
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0001    4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    4.8000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  4  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  4  0  0  0  0
 20  3  4  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <CERAPP_ID>
12580

> <CASRN>
121-32-4

> <Name>
3-Ethoxy-4-hydroxybenzaldehyde

> <Canonical>
CCOc1cc(C=O)ccc1O

> <InChI Code>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

> <InChI Key>
CBOQJANXLMLOSS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12581
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <CERAPP_ID>
12581

> <CASRN>
121-33-5

> <Name>
4-Hydroxy-3-methoxybenzaldehyde

> <Canonical>
COc1cc(C=O)ccc1O

> <InChI Code>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <InChI Key>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12582
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1514   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.2778    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
   -1.3855   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    2.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -1.5035    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16  2  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
> <CERAPP_ID>
12582

> <CASRN>
121-39-1

> <Name>
Ethyl 3-phenylglycidate

> <Canonical>
CCOC(=O)C1OC1c1ccccc1

> <InChI Code>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

> <InChI Key>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12594
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12594

> <CASRN>
121-69-7

> <Name>
N,N-Dimethylaniline

> <Canonical>
CN(C)c1ccccc1

> <InChI Code>
InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3

> <InChI Key>
JLTDJTHDQAWBAV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12597
  -INDIGO-02281413432D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.3999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -4.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -5.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -1.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.8258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    7.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    6.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    5.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    4.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    2.2784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 13 22  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  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
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 26 37  2  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <CERAPP_ID>
12597

> <CASRN>
121-75-5

> <Name>
Malathion

> <Canonical>
CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC

> <InChI Code>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

> <InChI Key>
JXSJBGJIGXNWCI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12606
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  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
 11 16  4  0  0  0  0
 16  4  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12606

> <CASRN>
121-91-5

> <Name>
1,3-Benzenedicarboxylic acid

> <Canonical>
OC(=O)c1cc(ccc1)C(O)=O

> <InChI Code>
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <InChI Key>
QQVIHTHCMHWDBS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11476
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.7541    0.0000 H   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
    1.5217   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -0.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.3912    0.0000 H   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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  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
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
11476

> <CASRN>
12108-13-3

> <Name>
Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-

> <Canonical>
CC1C=CC=C1

> <InChI Code>
InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-6H,1H3

> <InChI Key>
QVRBGKYLLCLCHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15612
  -INDIGO-02281413432D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1570    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.4001    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    0.1966    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    6.5323    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    2.4387    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  4  0  0  0  0
 24  1  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  1  4  0  0  0  0
M  END
> <CERAPP_ID>
15612

> <CASRN>
1214-39-7

> <Name>
N-Benzyladenine

> <Canonical>
C(Nc1:[nH]:c:[n]:c2:[n]:c:[n]:c-2:1)c1ccccc1

> <InChI Code>
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

> <InChI Key>
NWBJYWHLCVSVIJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12617
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.7426   -1.3857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   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
  3  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
  2  8  1  0  0  0  0
  8  9  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
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  4  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
 23 28  4  0  0  0  0
 28 14  4  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <CERAPP_ID>
12617

> <CASRN>
122-14-5

> <Name>
Fenitrothion

> <Canonical>
Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC

> <InChI Code>
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

> <InChI Key>
ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12622
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0001   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -5.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -5.6001    0.0000 H   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
  2  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 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
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  2 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
12622

> <CASRN>
122-20-3

> <Name>
Triisopropanolamine

> <Canonical>
CC(O)CN(CC(C)O)CC(C)O

> <InChI Code>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

> <InChI Key>
SLINHMUFWFWBMU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12624
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.1568    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1139   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.8000    0.0000 N   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
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3855   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  4  0  0  0  0
 14 15  4  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  4  0  0  0  0
 25  2  4  0  0  0  0
M  END
> <CERAPP_ID>
12624

> <CASRN>
122-34-9

> <Name>
Simazine

> <Canonical>
CCNc1[n]c(Cl)[n]c(NCC)[n]1

> <InChI Code>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <InChI Key>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12627
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.7714    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    4.0000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 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
 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
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
12627

> <CASRN>
122-40-7

> <Name>
Pentylcinnamaldehyde

> <Canonical>
CCCCCC(C=O)=Cc1ccccc1

> <InChI Code>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

> <InChI Key>
HMKKIXGYKWDQSV-SDNWHVSQSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12628
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9283    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 15  4  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12628

> <CASRN>
122-42-9

> <Name>
Propham

> <Canonical>
CC(C)OC(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

> <InChI Key>
VXPLXMJHHKHSOA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12631
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -1.3856    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12631

> <CASRN>
122-51-0

> <Name>
Ethyl orthoformate

> <Canonical>
CCOC(OCC)OCC

> <InChI Code>
InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3

> <InChI Key>
GKASDNZWUGIAMG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12633
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <CERAPP_ID>
12633

> <CASRN>
122-57-6

> <Name>
Methyl styryl ketone

> <Canonical>
CC(=O)C=Cc1ccccc1

> <InChI Code>
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

> <InChI Key>
BWHOZHOGCMHOBV-BQYQJAHWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12647
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <CERAPP_ID>
12647

> <CASRN>
122-78-1

> <Name>
Phenylacetaldehyde

> <Canonical>
O=CCc1ccccc1

> <InChI Code>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <InChI Key>
DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12651
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <CERAPP_ID>
12651

> <CASRN>
122-88-3

> <Name>
4-Chlorophenoxyacetic acid

> <Canonical>
OC(=O)COc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

> <InChI Key>
SODPIMGUZLOIPE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12655
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12655

> <CASRN>
122-99-6

> <Name>
2-Phenoxyethanol

> <Canonical>
OCCOc1ccccc1

> <InChI Code>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <InChI Key>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25236
  -INDIGO-02281413432D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.6508    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    4.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    5.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649    2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    4.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    1.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    3.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    3.2815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -1.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -3.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -4.1397    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -1.7202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -3.0146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.2584    0.0000 F   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 14  4  0  0  0  0
 23 24  1  0  0  0  0
 13 25  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 25 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30  1  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <CERAPP_ID>
25236

> <CASRN>
122453-73-0

> <Name>
Chlorfenapyr

> <Canonical>
CCOC[n]1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

> <InChI Key>
CWFOCCVIPCEQCK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25242
  -INDIGO-02281413432D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.4622    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    1.9713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    1.8809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -4.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -3.5713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    3.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0621    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622    3.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622    0.5857    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  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
 18 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22  9  1  0  0  0  0
  8 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27  5  4  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
  2 30  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
25242

> <CASRN>
122836-35-5

> <Name>
Sulfentrazone

> <Canonical>
CC1=NN(C(=O)N1C(F)F)c1cc(NS(C)(=O)=O)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

> <InChI Key>
OORLZFUTLGXMEF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12656
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24  1  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12656

> <CASRN>
123-00-2

> <Name>
4-Morpholinepropanamine

> <Canonical>
NCCCN1CCOCC1

> <InChI Code>
InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2

> <InChI Key>
UIKUBYKUYUSRSM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12660
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8500   -2.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <CERAPP_ID>
12660

> <CASRN>
123-05-7

> <Name>
2-Ethylhexanal

> <Canonical>
CCCCC(CC)C=O

> <InChI Code>
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

> <InChI Key>
LGYNIFWIKSEESD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12663
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   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
   -1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12663

> <CASRN>
123-11-5

> <Name>
4-Methoxybenzaldehyde

> <Canonical>
COc1ccc(C=O)cc1

> <InChI Code>
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

> <InChI Key>
ZRSNZINYAWTAHE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12668
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12668

> <CASRN>
123-25-1

> <Name>
Diethyl butanedioate

> <Canonical>
CCOC(=O)CCC(=O)OCC

> <InChI Code>
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3

> <InChI Key>
DKMROQRQHGEIOW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12673
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  2  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
12673

> <CASRN>
123-31-9

> <Name>
Hydroquinone

> <Canonical>
Oc1ccc(O)cc1

> <InChI Code>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <InChI Key>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12675
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
   -0.8000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  3  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
12675

> <CASRN>
123-33-1

> <Name>
Maleic hydrazide

> <Canonical>
O=C1C=CC(=O)NN1

> <InChI Code>
InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)

> <InChI Key>
BGRDGMRNKXEXQD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12677
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 H   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12677

> <CASRN>
123-35-3

> <Name>
Myrcene

> <Canonical>
CC(C)=CCCC(=C)C=C

> <InChI Code>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

> <InChI Key>
UAHWPYUMFXYFJY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12681
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.5036    0.5472    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
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -1.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1229    0.0000 H   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  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
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12681

> <CASRN>
123-42-2

> <Name>
Diacetone alcohol

> <Canonical>
CC(=O)CC(C)(C)O

> <InChI Code>
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

> <InChI Key>
SWXVUIWOUIDPGS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12689
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 H   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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12689

> <CASRN>
123-66-0

> <Name>
Ethyl hexanoate

> <Canonical>
CCCCCC(=O)OCC

> <InChI Code>
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

> <InChI Key>
SHZIWNPUGXLXDT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12694
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.6000    0.0000 O   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
    1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <CERAPP_ID>
12694

> <CASRN>
123-77-3

> <Name>
Azodicarbonamide

> <Canonical>
NC(=O)N=NC(N)=O

> <InChI Code>
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)

> <InChI Key>
XOZUGNYVDXMRKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12701
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175    2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5473    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
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5980    0.0000 H   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  2  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
  5  8  1  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12701

> <CASRN>
123-92-2

> <Name>
3-Methylbutyl acetate

> <Canonical>
CC(C)CCOC(C)=O

> <InChI Code>
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

> <InChI Key>
MLFHJEHSLIIPHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12705
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   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
  2  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
12705

> <CASRN>
123-96-6

> <Name>
2-Octanol

> <Canonical>
CCCCCCC(C)O

> <InChI Code>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

> <InChI Key>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12706
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    7.1999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 H   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
  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <CERAPP_ID>
12706

> <CASRN>
123-99-9

> <Name>
Nonanedioic acid

> <Canonical>
OC(=O)CCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <InChI Key>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25252
  -INDIGO-02281413432D

 78 81  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    3.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8569   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64 75  1  0  0  0  0
 39 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <CERAPP_ID>
25252

> <CASRN>
123122-55-4

> <Name>
Candoxatril

> <Canonical>
COCCOCC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(=O)Oc1cc2CCCc2cc1

> <InChI Code>
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)

> <InChI Key>
ZTWZVMIYIIVABD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25255
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.7712    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.8000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14  6  4  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  2  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
25255

> <CASRN>
123312-89-0

> <Name>
Pymetrozine

> <Canonical>
CC1CN(N=Cc2c[n]ccc2)C(=O)NN=1

> <InChI Code>
InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+

> <InChI Key>
QHMTXANCGGJZRX-WUXMJOGZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25259
  -INDIGO-02281413432D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    5.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7712    0.0000 N   0  0  0  1  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
  2  5  2  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  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
 26 32  4  0  0  0  0
 32 16  4  0  0  0  0
M  END
> <CERAPP_ID>
25259

> <CASRN>
123343-16-8

> <Name>
Pyrithiobac-sodium

> <Canonical>
COc1cc([n]c([n]1)Sc1cccc(Cl)c1C(O)=O)OC

> <InChI Code>
InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

> <InChI Key>
QEGVVEOAVNHRAA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12709
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   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  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12709

> <CASRN>
124-04-9

> <Name>
Hexanedioic acid

> <Canonical>
OC(=O)CCCCC(O)=O

> <InChI Code>
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

> <InChI Key>
WNLRTRBMVRJNCN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12713
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
12713

> <CASRN>
124-09-4

> <Name>
1,6-Hexanediamine

> <Canonical>
NCCCCCCN

> <InChI Code>
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

> <InChI Key>
NAQMVNRVTILPCV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12716
  -INDIGO-02281413432D

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  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  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
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  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <CERAPP_ID>
12716

> <CASRN>
124-13-0

> <Name>
Octanal

> <Canonical>
CCCCCCCC=O

> <InChI Code>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

> <InChI Key>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12719
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
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  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <CERAPP_ID>
12719

> <CASRN>
124-18-5

> <Name>
Decane

> <Canonical>
CCCCCCCCCC

> <InChI Code>
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

> <InChI Key>
DIOQZVSQGTUSAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12720
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
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  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
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  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
12720

> <CASRN>
124-19-6

> <Name>
Nonanal

> <Canonical>
CCCCCCCCC=O

> <InChI Code>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

> <InChI Key>
GYHFUZHODSMOHU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10589
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
10589

> <CASRN>
124-40-3

> <Name>
Dimethylamine

> <Canonical>
CNC

> <InChI Code>
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3

> <InChI Key>
ROSDSFDQCJNGOL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12736
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12736

> <CASRN>
124-68-5

> <Name>
2-Amino-2-methylpropan-1-ol

> <Canonical>
CC(C)(N)CO

> <InChI Code>
InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

> <InChI Key>
CBTVGIZVANVGBH-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
12739
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12739

> <CASRN>
124-76-5

> <Name>
Isoborneol

> <Canonical>
CC1(C)C2CC(O)C1(C)CC2

> <InChI Code>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

> <InChI Key>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

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0

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0

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0

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100000.0

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100000.0

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100000.0

$$$$
25272
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25272

> <CASRN>
124378-77-4

> <Name>
PharmaGSID_47258

> <Canonical>
CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)Cc1cccc2occc21

> <InChI Code>
InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3

> <InChI Key>
JMBYBVLCYODBJQ-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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$$$$
25273
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25273

> <CASRN>
124495-18-7

> <Name>
Quinoxyfen

> <Canonical>
Fc1ccc(cc1)Oc1cc[n]c2cc(Cl)cc(Cl)c21

> <InChI Code>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

> <InChI Key>
WRPIRSINYZBGPK-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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0

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100000.0

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100000.0

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100000.0

$$$$
12764
  -INDIGO-02281413432D

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    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  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
 17 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 12  4  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 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
 31  1  1  0  0  0  0
 31 32  2  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
12764

> <CASRN>
125-84-8

> <Name>
Aminoglutethimide

> <Canonical>
CCC1(CCC(=O)NC1=O)c1ccc(N)cc1

> <InChI Code>
InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)

> <InChI Key>
ROBVIMPUHSLWNV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25285
  -INDIGO-02281413432D

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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 34  4  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
 33 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <CERAPP_ID>
25285

> <CASRN>
125225-28-7

> <Name>
Ipconazole

> <Canonical>
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

> <InChI Key>
QTYCMDBMOLSEAM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25287
  -INDIGO-02281413432D

 49 51  0  0  0  0  0  0  0  0999 V2000
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    1.3858    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 17 23  4  0  0  0  0
 23  7  4  0  0  0  0
  5 24  4  0  0  0  0
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 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30  4  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  4  0  0  0  0
 33 34  4  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  4  0  0  0  0
 40 41  1  0  0  0  0
 40 42  4  0  0  0  0
 42 43  1  0  0  0  0
 43 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
 42 48  4  0  0  0  0
 48 32  4  0  0  0  0
  1 49  2  0  0  0  0
M  END
> <CERAPP_ID>
25287

> <CASRN>
125401-92-5

> <Name>
Bispyribac-sodium

> <Canonical>
COc1cc([n]c([n]1)Oc1cccc(Oc2[n]c(cc([n]2)OC)OC)c1C(O)=O)OC

> <InChI Code>
InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)

> <InChI Key>
RYVIXQCRCQLFCM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12767
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.4945    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    2.8161    0.0000 Cl  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
   -1.4617    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.4945    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.8161    0.0000 O   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
  3  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
  3  8  1  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
  3 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 16  1  0  0  0  0
 16  1  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <CERAPP_ID>
12767

> <CASRN>
126-06-7

> <Name>
3-Bromo-1-chloro-5,5-dimethylhydantoin

> <Canonical>
CC1(C)C(=O)N(Br)C(=O)N1Cl

> <InChI Code>
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3

> <InChI Key>
PQRDTUFVDILINV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12769
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   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
   -1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -0.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -2.4141    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  CHG  2   5   1   7  -1
M  END
> <CERAPP_ID>
12769

> <CASRN>
126-11-4

> <Name>
2-(Hydroxymethyl)-2-nitro-1,3-propanediol

> <Canonical>
[O-][N+](=O)C(CO)(CO)CO

> <InChI Code>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

> <InChI Key>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12771
  -INDIGO-02281413432D

 85 86  0  0  0  0  0  0  0  0999 V2000
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   -3.6015    0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2586   -5.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 67 75  1  0  0  0  0
 44 76  1  0  0  0  0
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 78 79  2  0  0  0  0
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 80 83  1  0  0  0  0
 76 84  1  0  0  0  0
 76 85  1  0  0  0  0
M  END
> <CERAPP_ID>
12771

> <CASRN>
126-14-7

> <Name>
Sucrose octaacetate

> <Canonical>
CC(=O)OC1C(OC(C)=O)C(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(COC(C)=O)C1OC(C)=O

> <InChI Code>
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3

> <InChI Key>
ZIJKGAXBCRWEOL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12782
  -INDIGO-02281413432D

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    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.5856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.4001    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    3.3569   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <CERAPP_ID>
12782

> <CASRN>
126-72-7

> <Name>
Tris(2,3-dibromopropyl) phosphate

> <Canonical>
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr

> <InChI Code>
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

> <InChI Key>
PQYJRMFWJJONBO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12788
  -INDIGO-02281413432D

 42 41  0  0  0  0  0  0  0  0999 V2000
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   -1.8535   -1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  3  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
12788

> <CASRN>
126-86-3

> <Name>
2,4,7,9-Tetramethyl-5-decyne-4,7-diol

> <Canonical>
CC(O)(CC(C)C)C#CC(C)(O)CC(C)C

> <InChI Code>
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

> <InChI Key>
LXOFYPKXCSULTL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12789
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
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    0.0660    4.2326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    5.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1798    0.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    6.9619    0.0000 H   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  4  2  0  0  0  0
  2  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 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
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
12789

> <CASRN>
126-92-1

> <Name>
Sodium ethasulfate

> <Canonical>
CCCCC(COS(O)(=O)=O)CC

> <InChI Code>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

> <InChI Key>
MHGOKSLTIUHUBF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12791
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <CERAPP_ID>
12791

> <CASRN>
126-98-7

> <Name>
Methacrylonitrile

> <Canonical>
CC(=C)C#N

> <InChI Code>
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3

> <InChI Key>
GYCMBHHDWRMZGG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15651
  -INDIGO-02281413432D

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.3757   -5.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -5.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757   -5.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757   -6.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757   -2.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757   -1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    3.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    4.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    3.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    4.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2778    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
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    3.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    1.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814    3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -1.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -2.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -3.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -3.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -6.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -6.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  1  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  4  0  0  0  0
 23 24  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
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 44 24  1  0  0  0  0
 24 45  1  0  0  0  0
 23 46  4  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  4  0  0  0  0
 49 16  4  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52  2  4  0  0  0  0
 52 13  4  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <CERAPP_ID>
15651

> <CASRN>
1260-17-9

> <Name>
Carminic acid

> <Canonical>
Cc1c(c(O)cc2c1C(=O)c1c(C2=O)c(O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O)C(O)=O

> <InChI Code>
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)

> <InChI Key>
DGQLVPJVXFOQEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12795
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   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
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <CERAPP_ID>
12795

> <CASRN>
127-07-1

> <Name>
Hydroxyurea

> <Canonical>
NC(=O)NO

> <InChI Code>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

> <InChI Key>
VSNHCAURESNICA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12800
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <CERAPP_ID>
12800

> <CASRN>
127-19-5

> <Name>
N,N-Dimethylacetamide

> <Canonical>
CC(=O)N(C)C

> <InChI Code>
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3

> <InChI Key>
FXHOOIRPVKKKFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12802
  -INDIGO-02281413432D

 55 57  0  0  0  0  0  0  0  0999 V2000
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   -0.6014   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3235    1.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3469   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227   -0.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    2.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    3.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    5.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034    4.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8891    2.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0460    3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    4.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3239    5.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    2.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    5.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    5.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    4.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
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 37 46  1  0  0  0  0
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 51 52  1  0  0  0  0
 47 53  1  0  0  0  0
 47 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <CERAPP_ID>
12802

> <CASRN>
127-25-3

> <Name>
Methyl abietate

> <Canonical>
CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(=O)OC

> <InChI Code>
InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3

> <InChI Key>
OVXRPXGVKBHGQO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11134
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
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 23 40  1  0  0  0  0
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 17 42  1  0  0  0  0
M  END
> <CERAPP_ID>
11134

> <CASRN>
127-39-9

> <Name>
Sodium 1,4-diisobutyl sulfosuccinate

> <Canonical>
CC(C)COC(=O)C(CC(=O)OCC(C)C)S(O)(=O)=O

> <InChI Code>
InChI=1S/C12H22O7S/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4/h8-10H,5-7H2,1-4H3,(H,15,16,17)

> <InChI Key>
NNARPPSIYMCXMB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12807
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <CERAPP_ID>
12807

> <CASRN>
127-41-3

> <Name>
alpha-Ionone

> <Canonical>
CC1=CCCC(C)(C)C1C=CC(C)=O

> <InChI Code>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

> <InChI Key>
UZFLPKAIBPNNCA-BQYQJAHWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12810
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
  2  3  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
  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  2  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  2  0  0  0  0
 38 46  1  0  0  0  0
 38 47  1  0  0  0  0
 37 48  1  0  0  0  0
 31 49  1  0  0  0  0
 30 50  1  0  0  0  0
 29 51  1  0  0  0  0
 23 52  1  0  0  0  0
 22 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END
> <CERAPP_ID>
12810

> <CASRN>
127-47-9

> <Name>
Retinol acetate

> <Canonical>
CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCOC(C)=O

> <InChI Code>
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

> <InChI Key>
QGNJRVVDBSJHIZ-QHLGVNSISA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10840
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4000   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  2 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
10840

> <CASRN>
128-04-1

> <Name>
Sodium dimethyldithiocarbamate

> <Canonical>
CN(C)C(S)=S

> <InChI Code>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

> <InChI Key>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12834
  -INDIGO-02281413432D

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   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6605   -0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5497   -0.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111    1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4856   -3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111   -2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    2.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132    1.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3756   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  4 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
  3 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 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
 19 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  2  4  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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
12834

> <CASRN>
128-37-0

> <Name>
Butylated hydroxytoluene

> <Canonical>
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <InChI Code>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <InChI Key>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12835
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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   -4.1570   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6674    0.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111    1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497   -0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -3.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834   -2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334   -0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7757    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22  1  4  0  0  0  0
 22 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
 23 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
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
12835

> <CASRN>
128-39-2

> <Name>
2,6-Di-tert-butylphenol

> <Canonical>
CC(C)(C)c1cccc(c1O)C(C)(C)C

> <InChI Code>
InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3

> <InChI Key>
DKCPKDPYUFEZCP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12848
  -INDIGO-02281413432D

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    1.3857    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
12848

> <CASRN>
128-95-0

> <Name>
1,4-Diaminoanthraquinone

> <Canonical>
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O

> <InChI Code>
InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2

> <InChI Key>
FBMQNRKSAWNXBT-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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$$$$
25323
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25323

> <CASRN>
128639-02-1

> <Name>
Carfentrazone-ethyl

> <Canonical>
CC1=NN(c2cc(CC(Cl)C(=O)OCC)c(Cl)cc2F)C(=O)N1C(F)F

> <InChI Code>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

> <InChI Key>
MLKCGVHIFJBRCD-UHFFFAOYSA-N

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0.0

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0.0

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100000.0

$$$$
12849
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12849

> <CASRN>
129-00-0

> <Name>
Pyrene

> <Canonical>
c1cc2cccc3ccc4cccc1c4c32

> <InChI Code>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

> <InChI Key>
BBEAQIROQSPTKN-UHFFFAOYSA-N

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0.0

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0.0

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$$$$
12855
  -INDIGO-02281413432D

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M  CHG  1  22   1
M  END
> <CERAPP_ID>
12855

> <CASRN>
129-17-9

> <Name>
Sulfan blue

> <Canonical>
CCN(CC)c1ccc(cc1)C(c1ccc(cc1S(O)(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC

> <InChI Code>
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

> <InChI Key>
IKHKJYWPWWBSFZ-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25333
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25333

> <CASRN>
129453-61-8

> <Name>
Fulvestrant

> <Canonical>
CC12CCC3C(C1CCC2O)C(Cc1cc(O)ccc13)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

> <InChI Key>
VWUXBMIQPBEWFH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.588

> <Binding>
0.588

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
0.47478795110754

> <Binding (AC50)>
0.47478795110754

$$$$
25336
  -INDIGO-02281413432D

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   -6.6511   -2.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -3.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8182   -1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.2944    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    5.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    5.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  4  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
 18 21  1  0  0  0  0
 17 22  4  0  0  0  0
 22  8  4  0  0  0  0
  7 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27  4  4  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
  1 39  2  0  0  0  0
M  END
> <CERAPP_ID>
25336

> <CASRN>
129630-19-9

> <Name>
Pyraflufen-ethyl

> <Canonical>
CCOC(=O)COc1cc(-c2[n][n](C)c(OC(F)F)c2Cl)c(F)cc1Cl

> <InChI Code>
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3

> <InChI Key>
APTZNLHMIGJTEW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11024
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11024

> <CASRN>
130-14-3

> <Name>
Sodium 1-naphthalenesulfonate

> <Canonical>
OS(=O)(=O)c1cccc2ccccc21

> <InChI Code>
InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)

> <InChI Key>
PSZYNBSKGUBXEH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14616
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
14616

> <CASRN>
1300-72-7

> <Name>
Sodium xylenesulfonate

> <Canonical>
Cc1cc(ccc1C)S(O)(=O)=O

> <InChI Code>
InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <InChI Key>
WYCOJIVDCGJKDB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11094
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11094

> <CASRN>
1300-73-8

> <Name>
Dimethylaniline

> <Canonical>
Cc1cccc(N)c1C

> <InChI Code>
InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

> <InChI Key>
VVAKEQGKZNKUSU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12883
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  1  4  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
M  END
> <CERAPP_ID>
12883

> <CASRN>
131-11-3

> <Name>
Dimethyl phthalate

> <Canonical>
COC(=O)c1ccccc1C(=O)OC

> <InChI Code>
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

> <InChI Key>
NIQCNGHVCWTJSM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12886
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    5.5426    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  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
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  2  0  0  0  0
M  END
> <CERAPP_ID>
12886

> <CASRN>
131-17-9

> <Name>
Diallyl phthalate

> <Canonical>
C=CCOC(=O)c1ccccc1C(=O)OCC=C

> <InChI Code>
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

> <InChI Key>
QUDWYFHPNIMBFC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12896
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
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   -7.9999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4000   -5.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  4  0  0  0  0
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  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 11 14  2  0  0  0  0
  1 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 15 30  2  0  0  0  0
M  END
> <CERAPP_ID>
12896

> <CASRN>
131-70-4

> <Name>
Monobutyl phthalate

> <Canonical>
CCCCOC(=O)c1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

> <InChI Key>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25358
  -INDIGO-02281413432D

 46 49  0  0  0  0  0  0  0  0999 V2000
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    1.0219    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
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 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 25  4  0  0  0  0
 34 35  1  0  0  0  0
 23 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 18  4  0  0  0  0
 38 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 45  1  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <CERAPP_ID>
25358

> <CASRN>
131807-57-3

> <Name>
Famoxadone

> <Canonical>
CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(cc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3

> <InChI Key>
PCCSBWNGDMYFCW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25359
  -INDIGO-02281413432D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 19 46  4  0  0  0  0
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M  END
> <CERAPP_ID>
25359

> <CASRN>
131860-33-8

> <Name>
Azoxystrobin

> <Canonical>
COC(=O)C(=COC)c1ccccc1Oc1cc([n]c[n]1)Oc1ccccc1C#N

> <InChI Code>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

> <InChI Key>
WFDXOXNFNRHQEC-GHRIWEEISA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19491
  -INDIGO-02281413432D

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  1 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 11 19  1  0  0  0  0
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  1 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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  1 32  2  0  0  0  0
M  END
> <CERAPP_ID>
19491

> <CASRN>
13194-48-4

> <Name>
Ethoprop

> <Canonical>
CCOP(=O)(SCCC)SCCC

> <InChI Code>
InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

> <InChI Key>
VJYFKVYYMZPMAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25363
  -INDIGO-02281413432D

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  6  7  4  0  0  0  0
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 34  1  1  0  0  0  0
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M  END
> <CERAPP_ID>
25363

> <CASRN>
131983-72-7

> <Name>
Triticonazole

> <Canonical>
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+

> <InChI Key>
PPDBOQMNKNNODG-NTEUORMPSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15732
  -INDIGO-02281413432D

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    9.6994    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    1.5999    0.0000 H   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
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 24  4  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 21 41  4  0  0  0  0
 41 13  4  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 44  4  0  0  0  0
 44 45  1  0  0  0  0
 44 46  4  0  0  0  0
 46  5  4  0  0  0  0
 46 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <CERAPP_ID>
15732

> <CASRN>
1320-07-6

> <Name>
C.I. Acid orange 24, monosodium salt

> <Canonical>
Cc1cc(C)c(cc1)N=Nc1c(O)c(ccc1O)N=Nc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,25-26H,1-2H3,(H,27,28,29)

> <InChI Key>
SQOXGXCYIDDLGW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15740
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    0.0000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  3  4  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
15740

> <CASRN>
1321-74-0

> <Name>
Divinylbenzene

> <Canonical>
C=Cc1ccccc1C=C

> <InChI Code>
InChI=1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2

> <InChI Key>
MYRTYDVEIRVNKP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15751
  -INDIGO-02281413432D

 49 50  0  0  0  0  0  0  0  0999 V2000
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   -1.3857    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  6  4  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 25 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38  5  4  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
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 39 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 39 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <CERAPP_ID>
15751

> <CASRN>
1323-19-9

> <Name>
Sodium 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate

> <Canonical>
CC(C)c1cc2c(c(cc(C(C)C)c2cc1)C(C)C)S(O)(=O)=O

> <InChI Code>
InChI=1S/C19H26O3S/c1-11(2)14-7-8-15-16(12(3)4)10-17(13(5)6)19(18(15)9-14)23(20,21)22/h7-13H,1-6H3,(H,20,21,22)

> <InChI Key>
YYULUYUZVZOOKX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15752
  -INDIGO-02281413432D

 66 65  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
15752

> <CASRN>
1323-38-2

> <Name>
Glyceryl monoricinoleate

> <Canonical>
CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(O)CO

> <InChI Code>
InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-

> <InChI Key>
HDIFHQMREAYYJW-XFXZXTDPSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19498
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19498

> <CASRN>
13254-34-7

> <Name>
2,6-Dimethyl-2-heptanol

> <Canonical>
CC(C)CCCC(C)(C)O

> <InChI Code>
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3

> <InChI Key>
HGDVHRITTGWMJK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19507
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19507

> <CASRN>
13292-46-1

> <Name>
Rifampicin

> <Canonical>
CN1CCN(CC1)N=Cc1c2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(C=COC3(C)Oc4c(c(c(c2O)c(O)c4C)c1O)C3=O)OC

> <InChI Code>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+

> <InChI Key>
JQXXHWHPUNPDRT-DUAWBEPNSA-N

> <Agonist>
0.0

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$$$$
12920
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12920

> <CASRN>
133-06-2

> <Name>
Captan

> <Canonical>
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

> <InChI Key>
LDVVMCZRFWMZSG-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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$$$$
12921
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12921

> <CASRN>
133-07-3

> <Name>
Folpet

> <Canonical>
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

> <InChI Key>
HKIOYBQGHSTUDB-UHFFFAOYSA-N

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0.0

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12937
  -INDIGO-02281413432D

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133-90-4

> <Name>
Chloramben

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InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)

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HSSBORCLYSCBJR-UHFFFAOYSA-N

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> <Binding (AC50)>
100000.0

$$$$
10762
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 14  4  0  0  0  0
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 16  4  4  0  0  0  0
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  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 19  4  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  4  0  0  0  0
 44 45  1  0  0  0  0
 44 46  4  0  0  0  0
 46 34  4  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <CERAPP_ID>
10762

> <CASRN>
1330-78-5

> <Name>
Tricresyl phosphate

> <Canonical>
Cc1ccc(cc1)OP(=O)(Oc1ccc(C)cc1)Oc1ccc(C)cc1

> <InChI Code>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

> <InChI Key>
BOSMZFBHAYFUBJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15778
  -INDIGO-02281413432D

 68 67  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  6 33  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 48 57  1  0  0  0  0
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 44 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
  1 68  2  0  0  0  0
M  END
> <CERAPP_ID>
15778

> <CASRN>
1330-86-5

> <Name>
Diisooctyl adipate

> <Canonical>
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C

> <InChI Code>
InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3

> <InChI Key>
CJFLBOQMPJCWLR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19509
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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  -11.2001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6000    1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 13  1  0  0  0  0
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 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 21  4  0  0  0  0
 32 33  1  0  0  0  0
 18 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 13  4  0  0  0  0
 36 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <CERAPP_ID>
19509

> <CASRN>
13301-61-6

> <Name>
C.I. Disperse orange 37

> <Canonical>
CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O

> <InChI Code>
InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3

> <InChI Key>
KHZRTXVUEZJYNE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19511
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    6.9283   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3138   -4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -0.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  2  0  0  0  0
  5 18  1  0  0  0  0
  4 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <CERAPP_ID>
19511

> <CASRN>
13311-84-7

> <Name>
Flutamide

> <Canonical>
CC(C)C(=O)Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F

> <InChI Code>
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)

> <InChI Key>
MKXKFYHWDHIYRV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15661
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 O   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
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   -0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  5  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
15661

> <CASRN>
1333-39-7

> <Name>
Phenolsulfonic acid

> <Canonical>
Oc1ccccc1S(O)(=O)=O

> <InChI Code>
InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <InChI Key>
IULJSGIJJZZUMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12808
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9163    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    2.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8641    3.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.5814    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20  2  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
  2 25  1  0  0  0  0
  1 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 26 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
12808

> <CASRN>
1335-46-2

> <Name>
Ionone, methyl-

> <Canonical>
CC1=CCCC(C)(C)C1C=CC(=O)CC

> <InChI Code>
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+

> <InChI Key>
VPKMGDRERYMTJX-CMDGGOBGSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15811
  -INDIGO-02281413432D

 74 74  0  0  0  0  0  0  0  0999 V2000
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    1.5911   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -3.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3809   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5630   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1543   -3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8054   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3961   -4.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3495    1.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9071    1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -1.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -1.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3328    1.5651    0.0000 H   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
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  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
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
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 18 35  1  0  0  0  0
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 12 45  1  0  0  0  0
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 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
  2 61  1  0  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
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 67 68  1  0  0  0  0
 66 69  1  0  0  0  0
 66 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
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  1 74  1  0  0  0  0
M  END
> <CERAPP_ID>
15811

> <CASRN>
1338-43-8

> <Name>
Sorbitan, mono-(9Z)-9-octadecenoate

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <InChI Code>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-

> <InChI Key>
NWGKJDSIEKMTRX-KTKRTIGZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12940
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12940

> <CASRN>
134-20-3

> <Name>
Methyl 2-aminobenzoate

> <Canonical>
COC(=O)c1ccccc1N

> <InChI Code>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

> <InChI Key>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12944
  -INDIGO-02281413432D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14  9  4  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12944

> <CASRN>
134-31-6

> <Name>
8-Hydroxyquinoline sulfate

> <Canonical>
Oc1cccc2ccc[n]c21

> <InChI Code>
InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

> <InChI Key>
MCJGNVYPOGVAJF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12950
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.0944   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9583    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3439    0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3439   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9583   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -4.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1229    1.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0569    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    3.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    3.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9562   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -4.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
12950

> <CASRN>
134-62-3

> <Name>
N,N-Diethyl-3-methylbenzamide

> <Canonical>
Cc1cc(ccc1)C(=O)N(CC)CC

> <InChI Code>
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

> <InChI Key>
MMOXZBCLCQITDF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25388
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25388

> <CASRN>
134002-60-1

> <Name>
CP-085958

> <Canonical>
OC(=O)c1cc(CC2COc3ccc(cc3C2O)OCc2[n]c3cc(F)ccc3[s]2)ccc1

> <InChI Code>
InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)

> <InChI Key>
RYSLZFOZDSIPHK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25395
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25395

> <CASRN>
134605-64-4

> <Name>
Butafenacil

> <Canonical>
CC(C)(OC(=O)c1cc(ccc1Cl)N1C(=O)N(C)C(=CC1=O)C(F)(F)F)C(=O)OCC=C

> <InChI Code>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

> <InChI Key>
JEDYYFXHPAIBGR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25401
  -INDIGO-02281413432D

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    5.2996   -0.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    2.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    2.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.6801    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
   -4.8622    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566    3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.3548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19  1  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 22  4  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <CERAPP_ID>
25401

> <CASRN>
135080-03-4

> <Name>
CP-100829

> <Canonical>
NC(=O)N1c2cc(Cl)c(F)cc2C(C(=O)c2cc(Cl)c[s]2)C1=O

> <InChI Code>
InChI=1S/C14H7Cl2FN2O3S/c15-5-1-10(23-4-5)12(20)11-6-2-8(17)7(16)3-9(6)19(13(11)21)14(18)22/h1-4,11H,(H2,18,22)

> <InChI Key>
TVBUSVDXSSKDSK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25402
  -INDIGO-02281413432D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3096    2.5323    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.7183    2.3650    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
    1.3857    0.8000    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
  3  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
  2  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19  8  4  0  0  0  0
 19 15  4  0  0  0  0
M  END
> <CERAPP_ID>
25402

> <CASRN>
135158-54-2

> <Name>
Acibenzolar-S-methyl

> <Canonical>
CSC(=O)c1cccc2[n][n][s]c12

> <InChI Code>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

> <InChI Key>
UELITFHSCLAHKR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25406
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -3.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   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
  3  4  3  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 11  4  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  1 23  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
> <CERAPP_ID>
25406

> <CASRN>
135410-20-7

> <Name>
Acetamiprid

> <Canonical>
CC(=NC#N)N(C)Cc1c[n]c(Cl)cc1

> <InChI Code>
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3

> <InChI Key>
WCXDHFDTOYPNIE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12983
  -INDIGO-02281413432D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -3.2001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3857    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  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
 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
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 20 32  2  0  0  0  0
 19 33  4  0  0  0  0
 33 34  4  0  0  0  0
 34 14  4  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <CERAPP_ID>
12983

> <CASRN>
136-45-8

> <Name>
Dipropyl pyridine-2,5-dicarboxylate

> <Canonical>
CCCOC(=O)c1c[n]c(cc1)C(=O)OCCC

> <InChI Code>
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

> <InChI Key>
IITCWRFYJWUUPC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12988
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  2  0  0  0  0
M  END
> <CERAPP_ID>
12988

> <CASRN>
136-60-7

> <Name>
Butyl benzoate

> <Canonical>
CCCCOC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

> <InChI Key>
XSIFPSYPOVKYCO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19615
  -INDIGO-02281413432D

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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
> <CERAPP_ID>
19615

> <CASRN>
13674-84-5

> <Name>
Tris(2-chloroisopropyl)phosphate

> <Canonical>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

> <InChI Code>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

> <InChI Key>
KVMPUXDNESXNOH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19616
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19616

> <CASRN>
13674-87-8

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

> <Canonical>
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl

> <InChI Code>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

> <InChI Key>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19620
  -INDIGO-02281413432D

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 44  2  4  0  0  0  0
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 45 50  1  0  0  0  0
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  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END
> <CERAPP_ID>
19620

> <CASRN>
13680-35-8

> <Name>
4,4'-Methylenebis(2,6-diethylaniline)

> <Canonical>
CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N

> <InChI Code>
InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3

> <InChI Key>
NWIVYGKSHSJHEF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19622
  -INDIGO-02281413432D

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  1 38  2  0  0  0  0
M  END
> <CERAPP_ID>
19622

> <CASRN>
13684-56-5

> <Name>
Desmedipham

> <Canonical>
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

> <InChI Key>
WZJZMXBKUWKXTQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19623
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19623

> <CASRN>
13684-63-4

> <Name>
Phenmedipham

> <Canonical>
Cc1cc(ccc1)NC(=O)Oc1cc(ccc1)NC(=O)OC

> <InChI Code>
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

> <InChI Key>
IDOWTHOLJBTAFI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13006
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
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  5 15  2  0  0  0  0
  2 16  1  0  0  0  0
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 16 21  1  0  0  0  0
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 21 24  1  0  0  0  0
M  END
> <CERAPP_ID>
13006

> <CASRN>
137-26-8

> <Name>
Thiram

> <Canonical>
CN(C)C(=S)SSC(=S)N(C)C

> <InChI Code>
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

> <InChI Key>
KUAZQDVKQLNFPE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13011
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
13011

> <CASRN>
137-42-8

> <Name>
Metam-sodium

> <Canonical>
CNC(S)=S

> <InChI Code>
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)

> <InChI Key>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13014
  -INDIGO-02281413432D

 67 67  0  0  0  0  0  0  0  0999 V2000
    3.9563    1.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5997   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.0000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8001   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4002   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   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
  3  4  2  0  0  0  0
  3  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 27 32  1  0  0  0  0
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 20 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
  7 62  1  0  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
 64  2  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
M  END
> <CERAPP_ID>
13014

> <CASRN>
137-66-6

> <Name>
Ascorbyl palmitate

> <Canonical>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O

> <InChI Code>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3

> <InChI Key>
CYJPUZLKFAUFHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13022
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -5.6000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000    0.2144    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
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 13 18  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
13022

> <CASRN>
138-22-7

> <Name>
Butyl lactate

> <Canonical>
CCCCOC(=O)C(C)O

> <InChI Code>
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

> <InChI Key>
MRABAEUHTLLEML-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13030
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    1.0779   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 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
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 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
 25  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
13030

> <CASRN>
138-86-3

> <Name>
Limonene

> <Canonical>
CC1CCC(CC=1)C(C)=C

> <InChI Code>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3

> <InChI Key>
XMGQYMWWDOXHJM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25437
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.5746    0.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -3.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    1.6634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    2.5197    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    3.6245    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    2.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    3.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    5.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    2.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    0.9214    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 10  4  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <CERAPP_ID>
25437

> <CASRN>
138261-41-3

> <Name>
Imidacloprid

> <Canonical>
[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)[n]c1

> <InChI Code>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <InChI Key>
YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13040
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.3857   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -5.6000    0.0000 H   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
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 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
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
13040

> <CASRN>
139-13-9

> <Name>
Nitrilotriacetic acid

> <Canonical>
OC(=O)CN(CC(O)=O)CC(O)=O

> <InChI Code>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <InChI Key>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13043
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1568    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -5.5426   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6996    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6996    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7138   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 19 30  1  0  0  0  0
 18 31  4  0  0  0  0
 31  2  4  0  0  0  0
M  END
> <CERAPP_ID>
13043

> <CASRN>
139-40-2

> <Name>
Propazine

> <Canonical>
CC(C)Nc1[n]c(Cl)[n]c(NC(C)C)[n]1

> <InChI Code>
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

> <InChI Key>
WJNRPILHGGKWCK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13050
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.7712    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    2.9856    0.0000 H   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
  1  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 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
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
13050

> <CASRN>
139-87-7

> <Name>
Ethyl diethanolamine

> <Canonical>
CCN(CCO)CCO

> <InChI Code>
InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3

> <InChI Key>
AKNUHUCEWALCOI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13051
  -INDIGO-02281413432D

 49 48  0  0  0  0  0  0  0  0999 V2000
    2.6653   -4.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -4.7209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191   -6.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911   -1.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4432   -4.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563    0.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848   -0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    0.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -3.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -3.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    3.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
13051

> <CASRN>
139-88-8

> <Name>
4-Undecanol, 7-ethyl-2-methyl-, hydrogen sulfate, sodium salt

> <Canonical>
CC(C)CC(CCC(CCCC)CC)OS(O)(=O)=O

> <InChI Code>
InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)

> <InChI Key>
GROJOWHVXQYQGN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25448
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25448

> <CASRN>
139149-55-6

> <Name>
SB202235

> <Canonical>
NC(=O)N(O)C1COc2cc(ccc21)OCc1ccccc1

> <InChI Code>
InChI=1S/C16H16N2O4/c17-16(19)18(20)14-10-22-15-8-12(6-7-13(14)15)21-9-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H2,17,19)

> <InChI Key>
FYAQEFBDKOWIIL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25452
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25452

> <CASRN>
139290-65-6

> <Name>
Volinanserin

> <Canonical>
COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC

> <InChI Code>
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

> <InChI Key>
HXTGXYRHXAGCFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25449
  -INDIGO-02281413432D

 47 48  0  0  0  0  0  0  0  0999 V2000
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   -2.7714   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9970   -7.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5472   -1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7714    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 15 29  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 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
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 32 46  4  0  0  0  0
 46  1  4  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <CERAPP_ID>
25449

> <CASRN>
139340-56-0

> <Name>
PD-136095-0073

> <Canonical>
CC(C)(C)c1cc(C=C2SC(=N)NC2=O)cc(c1O)C(C)(C)C

> <InChI Code>
InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-

> <InChI Key>
AKTXOQVMWSFEBQ-LCYFTJDESA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13059
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
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    1.3856   -0.8001    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
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   -7.2818    1.5583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    3.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    0.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    4.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -2.4000    0.0000 H   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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  5 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <CERAPP_ID>
13059

> <CASRN>
140-08-9

> <Name>
Tris(2-chloroethyl) phosphite

> <Canonical>
ClCCOP(OCCCl)OCCCl

> <InChI Code>
InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2

> <InChI Key>
LUVCTYHBTXSAMX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13061
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   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  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  2 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
13061

> <CASRN>
140-11-4

> <Name>
Benzyl acetate

> <Canonical>
CC(=O)OCc1ccccc1

> <InChI Code>
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <InChI Key>
QUKGYYKBILRGFE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13064
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 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
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
13064

> <CASRN>
140-31-8

> <Name>
1-Piperazineethanamine

> <Canonical>
NCCN1CCNCC1

> <InChI Code>
InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2

> <InChI Key>
IMUDHTPIFIBORV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13065
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 O   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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  1 18  2  0  0  0  0
M  END
> <CERAPP_ID>
13065

> <CASRN>
140-38-5

> <Name>
4-Chlorophenylurea

> <Canonical>
NC(=O)Nc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

> <InChI Key>
RECCURWJDVZHIH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13071
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -8.3139    3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283    1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    1.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    2.4000    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  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 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  7  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
13071

> <CASRN>
140-56-7

> <Name>
Fenaminosulf

> <Canonical>
CN(C)c1ccc(cc1)N=NS(O)(=O)=O

> <InChI Code>
InChI=1S/C8H11N3O3S/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14/h3-6H,1-2H3,(H,12,13,14)

> <InChI Key>
FLTYACUMGDVPLP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11659
  -INDIGO-02281413432D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.9283    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5426   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7712   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3140    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4708   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9712   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 17 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 12  4  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  4 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 41  1  0  0  0  0
 40 42  4  0  0  0  0
 42  1  4  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <CERAPP_ID>
11659

> <CASRN>
140-64-7

> <Name>
Pentamidine isethionate

> <Canonical>
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(N)=N

> <InChI Code>
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

> <InChI Key>
XDRYMKDFEDOLFX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0137

> <Binding>
0.0137

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
987.69099203761

> <Binding (AC50)>
987.69099203761

$$$$
13076
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  4  4  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
13076

> <CASRN>
140-67-0

> <Name>
Estragole

> <Canonical>
COc1ccc(CC=C)cc1

> <InChI Code>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

> <InChI Key>
ZFMSMUAANRJZFM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13085
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  2  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
13085

> <CASRN>
140-95-4

> <Name>
Dimethylolurea

> <Canonical>
OCNC(=O)NCO

> <InChI Code>
InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)

> <InChI Key>
QUBQYFYWUJJAAK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13090
  -INDIGO-02281413432D

 44 43  0  0  0  0  0  0  0  0999 V2000
   11.7502    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280    4.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3684    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3684    5.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5829    0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830    0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1829    4.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7572    0.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1889    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    2.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    3.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940    0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.7584    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  1 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <CERAPP_ID>
13090

> <CASRN>
141-04-8

> <Name>
Diisobutyl adipate

> <Canonical>
CC(C)COC(=O)CCCCC(=O)OCC(C)C

> <InChI Code>
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

> <InChI Key>
RDOFJDLLWVCMRU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13101
  -INDIGO-02281413432D

 55 54  0  0  0  0  0  0  0  0999 V2000
  -16.7999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  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
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 15 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 13 40  1  0  0  0  0
 12 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
M  END
> <CERAPP_ID>
13101

> <CASRN>
141-22-0

> <Name>
9-Octadecenoic acid, 12-hydroxy-, (9Z,12R)-

> <Canonical>
CCCCCCC(O)CC=CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-

> <InChI Key>
WBHHMMIMDMUBKC-XFXZXTDPSA-N

> <Agonist>
0.0

> <Antagonist>
0.0113

> <Binding>
0.0113

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
1324.49757020467

> <Binding (AC50)>
1324.49757020467

$$$$
13106
  -INDIGO-02281413432D

 21 20  0  0  0  0  0  0  0  0999 V2000
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    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    1.6000    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <CERAPP_ID>
13106

> <CASRN>
141-32-2

> <Name>
Butyl acrylate

> <Canonical>
CCCCOC(=O)C=C

> <InChI Code>
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

> <InChI Key>
CQEYYJKEWSMYFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13108
  -INDIGO-02281413432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
13108

> <CASRN>
141-43-5

> <Name>
Ethanolamine

> <Canonical>
NCCO

> <InChI Code>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <InChI Key>
HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13113
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
13113

> <CASRN>
141-66-2

> <Name>
Dicrotophos

> <Canonical>
CC(=CC(=O)N(C)C)OP(=O)(OC)OC

> <InChI Code>
InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

> <InChI Key>
VEENJGZXVHKXNB-VOTSOKGWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25463
  -INDIGO-02281413432D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   -5.0723    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 35  1  0  0  0  0
  1 36  2  0  0  0  0
M  END
> <CERAPP_ID>
25463

> <CASRN>
141112-29-0

> <Name>
Isoxaflutole

> <Canonical>
CS(=O)(=O)c1cc(ccc1C(=O)c1c[n]oc1C1CC1)C(F)(F)F

> <InChI Code>
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

> <InChI Key>
OYIKARCXOQLFHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25466
  -INDIGO-02281413432D

 48 49  0  0  0  0  0  0  0  0999 V2000
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 36 39  1  0  0  0  0
 34 40  2  0  0  0  0
 26 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  4  0  0  0  0
 47  1  4  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <CERAPP_ID>
25466

> <CASRN>
141517-21-7

> <Name>
Trifloxystrobin

> <Canonical>
CC(=NOCc1ccccc1C(=NOC)C(=O)OC)c1cc(ccc1)C(F)(F)F

> <InChI Code>
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13?,25-18+

> <InChI Key>
ONCZDRURRATYFI-GOKCYMHRSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10395
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
10395

> <CASRN>
142-04-1

> <Name>
Aniline hydrochloride

> <Canonical>
Nc1ccccc1

> <InChI Code>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <InChI Key>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13088
  -INDIGO-02281413432D

 60 59  0  0  0  0  0  0  0  0999 V2000
    7.4144    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    2.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3164    2.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275    3.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3656    0.5767    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
   -0.5472    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    4.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    3.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0506    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5472   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 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
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 15 18  1  0  0  0  0
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 13 22  1  0  0  0  0
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 12 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
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  1 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 32 33  1  0  0  0  0
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 33 57  1  0  0  0  0
 31 58  2  0  0  0  0
 30 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <CERAPP_ID>
13088

> <CASRN>
142-16-5

> <Name>
Bis(2-ethylhexyl) maleate

> <Canonical>
CCCCC(COC(=O)C=CC(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+

> <InChI Key>
ROPXFXOUUANXRR-BUHFOSPRSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13134
  -INDIGO-02281413432D

 49 48  0  0  0  0  0  0  0  0999 V2000
   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6002    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2002    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8002    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2002   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0002    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4002   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 30  1  0  0  0  0
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  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <CERAPP_ID>
13134

> <CASRN>
142-18-7

> <Name>
1-Monolaurin

> <Canonical>
CCCCCCCCCCCC(=O)OCC(O)CO

> <InChI Code>
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

> <InChI Key>
ARIWANIATODDMH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12172
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5857   -0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   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
 10 13  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
12172

> <CASRN>
142-31-4

> <Name>
Sodium octyl sulfate

> <Canonical>
CCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)

> <InChI Key>
UZZYXUGECOQHPU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13148
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
13148

> <CASRN>
142-62-1

> <Name>
Hexanoic acid

> <Canonical>
CCCCCC(O)=O

> <InChI Code>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <InChI Key>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13157
  -INDIGO-02281413432D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -9.6000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856   -0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -2.7713    0.0000 H   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  4  2  0  0  0  0
  2  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
13157

> <CASRN>
142-87-0

> <Name>
Sodium decyl sulfate

> <Canonical>
CCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)

> <InChI Key>
CSMFSDCPJHNZRY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19719
  -INDIGO-02281413432D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.6000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3857    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7713    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7713   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    8.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    8.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    6.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    6.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    9.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    9.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    6.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   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
  3  4  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
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M  END
> <CERAPP_ID>
19719

> <CASRN>
14233-37-5

> <Name>
1,4-Bis(N-isopropylamino)anthraquinone

> <Canonical>
CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O

> <InChI Code>
InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3

> <InChI Key>
BLFZMXOCPASACY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25474
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25474

> <CASRN>
142459-58-3

> <Name>
Flufenacet

> <Canonical>
CC(C)N(C(=O)COc1[n][n]c([s]1)C(F)(F)F)c1ccc(F)cc1

> <InChI Code>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

> <InChI Key>
IANUJLZYFUDJIH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13165
  -INDIGO-02281413432D

 38 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13165

> <CASRN>
143-07-7

> <Name>
Dodecanoic acid

> <Canonical>
CCCCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

> <InChI Key>
POULHZVOKOAJMA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13166
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13166

> <CASRN>
143-08-8

> <Name>
1-Nonanol

> <Canonical>
CCCCCCCCCO

> <InChI Code>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

> <InChI Key>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13173
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13173

> <CASRN>
143-22-6

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

> <Canonical>
CCCCOCCOCCOCCO

> <InChI Code>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

> <InChI Key>
COBPKKZHLDDMTB-UHFFFAOYSA-N

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0.0

> <Antagonist>
0.0

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0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15870
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15870

> <CASRN>
1434-54-4

> <Name>
Pregnenolone carbonitrile

> <Canonical>
CC(=O)C1C(CC2C3CC=C4CC(O)CCC4(C)C3CCC21C)C#N

> <InChI Code>
InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3

> <InChI Key>
VSBHRRMYCDQLJF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
13960
  -INDIGO-02281413432D

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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 34 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48  1  1  0  0  0  0
 48 31  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  0  0  0  0
 44 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <CERAPP_ID>
13960

> <CASRN>
14351-66-7

> <Name>
Sodium abietate

> <Canonical>
CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(O)=O

> <InChI Code>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

> <InChI Key>
RSWGJHLUYNHPMX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15876
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
    1.3856   -0.8000    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
   -0.8001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
  2 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
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
15876

> <CASRN>
1445-75-6

> <Name>
Diisopropyl methylphosphonate

> <Canonical>
CP(=O)(OC(C)C)OC(C)C

> <InChI Code>
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

> <InChI Key>
WOAFDHWYKSOANX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25506
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   -4.1569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0852    1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8564    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8564   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6996   -0.8001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -8.3137   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3137   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 H   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  4  0  0  0  0
  5  6  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  4  0  0  0  0
 12 13  4  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
 14 17  1  0  0  0  0
 13 18  4  0  0  0  0
 18  4  4  0  0  0  0
  3 19  1  0  0  0  0
  2 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 22  4  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  2  0  0  0  0
 21 39  2  0  0  0  0
 21 40  2  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
25506

> <CASRN>
144550-36-7

> <Name>
Iodosulfuron-methyl-sodium

> <Canonical>
Cc1[n]c(NC(=O)NS(=O)(=O)c2cc(I)ccc2C(=O)OC)[n]c([n]1)OC

> <InChI Code>
InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)

> <InChI Key>
VWGAYSCWLXQJBQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12860
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.6937   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0804   -1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -2.8013    0.0000 H   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  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13  4  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
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
12860

> <CASRN>
145-73-3

> <Name>
Endothal

> <Canonical>
OC(=O)C1C(C2CCC1O2)C(O)=O

> <InChI Code>
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)

> <InChI Key>
GXEKYRXVRROBEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25531
  -INDIGO-02281413432D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.3180    2.7239    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    6.3180    5.4952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7713    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
25531

> <CASRN>
145701-21-9

> <Name>
Diclosulam

> <Canonical>
CCOc1[n]c(F)cc2[n]c([n][n]21)S(=O)(=O)Nc1c(Cl)cccc1Cl

> <InChI Code>
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3

> <InChI Key>
QNXAVFXEJCPCJO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25533
  -INDIGO-02281413432D

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 46 48  4  0  0  0  0
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  1 50  1  0  0  0  0
M  END
> <CERAPP_ID>
25533

> <CASRN>
145742-28-5

> <Name>
CP-122721

> <Canonical>
COc1ccc(cc1CNC1CCCNC1c1ccccc1)OC(F)(F)F

> <InChI Code>
InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3

> <InChI Key>
ZIWFCOIGUNPHPM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15886
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15886

> <CASRN>
1459-93-4

> <Name>
Dimethyl isophthalate

> <Canonical>
COC(=O)c1cc(ccc1)C(=O)OC

> <InChI Code>
InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3

> <InChI Key>
VNGOYPQMJFJDLV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10290
  -INDIGO-02281413432D

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  9 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
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  8 38  4  0  0  0  0
 38  1  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
10290

> <CASRN>
147-24-0

> <Name>
Diphenhydramine hydrochloride

> <Canonical>
CN(C)CCOC(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

> <InChI Key>
ZZVUWRFHKOJYTH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10044
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   -4.0000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
  6 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
10044

> <CASRN>
147-81-9

> <Name>
Arabinose

> <Canonical>
OCC(O)C(O)C(O)C=O

> <InChI Code>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2

> <InChI Key>
PYMYPHUHKUWMLA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19795
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13  1  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 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
 14 26  1  0  0  0  0
 13 27  1  0  0  0  0
  1 28  1  0  0  0  0
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M  END
> <CERAPP_ID>
19795

> <CASRN>
14765-30-1

> <Name>
2-sec-Butylcyclohexanone

> <Canonical>
CC(CC)C1CCCCC1=O

> <InChI Code>
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

> <InChI Key>
RQXTZKGDMNIWJF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15908
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    1.3856   -2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  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
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
15908

> <CASRN>
1477-55-0

> <Name>
1,3-Benzenedimethanamine

> <Canonical>
NCc1cc(CN)ccc1

> <InChI Code>
InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2

> <InChI Key>
FDLQZKYLHJJBHD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13240
  -INDIGO-02281413432D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  2  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  4  0  0  0  0
 16 11  4  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
13240

> <CASRN>
148-79-8

> <Name>
Thiabendazole

> <Canonical>
c1[n]c(c[s]1)-c1[nH]c2ccccc2[n]1

> <InChI Code>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

> <InChI Key>
WJCNZQLZVWNLKY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25564
  -INDIGO-02281413432D

 51 53  0  0  0  0  0  0  0  0999 V2000
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   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -2.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1673   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4751   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6845   -6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -7.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 23 10  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26  6  2  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 28 45  2  0  0  0  0
  5 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48 49  1  0  0  0  0
 48 50  4  0  0  0  0
 50  1  4  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <CERAPP_ID>
25564

> <CASRN>
148477-71-8

> <Name>
Spirodiclofen

> <Canonical>
CC(C)(CC)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC21CCCCC2

> <InChI Code>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3

> <InChI Key>
OYNVHVAEOLJJPV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13248
  -INDIGO-02281413432D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.9179    1.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.0530    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -0.0000    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
    1.0706    1.1890    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  4  4  0  0  0  0
 10 11  4  0  0  0  0
 11  2  4  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
13248

> <CASRN>
149-30-4

> <Name>
2-Mercaptobenzothiazole

> <Canonical>
Sc1[n]c2ccccc2[s]1

> <InChI Code>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <InChI Key>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12985
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3027   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0050    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
  4 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12985

> <CASRN>
149-57-5

> <Name>
2-Ethylhexanoic acid

> <Canonical>
CCCCC(CC)C(O)=O

> <InChI Code>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <InChI Key>
OBETXYAYXDNJHR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10849
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -3.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3857   -3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7714   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6041    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -1.8535    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  2  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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 24  1  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <CERAPP_ID>
10849

> <CASRN>
14901-07-6

> <Name>
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one

> <Canonical>
CC1CCCC(C)(C)C=1C=CC(C)=O

> <InChI Code>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

> <InChI Key>
PSQYTAPXSHCGMF-BQYQJAHWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25571
  -INDIGO-02281413432D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
25571

> <CASRN>
149062-75-9

> <Name>
PharmaGSID_47259

> <Canonical>
Clc1cc2N=C3CCCCCN3Cc2c(Cl)c1

> <InChI Code>
InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2

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WTPSHLVHJOJDIF-UHFFFAOYSA-N

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0.0

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0.0

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100000.0

$$$$
25584
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25584

> <CASRN>
149877-41-8

> <Name>
Bifenazate

> <Canonical>
COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1

> <InChI Code>
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

> <InChI Key>
VHLKTXFWDRXILV-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

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100000.0

$$$$
25586
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25586

> <CASRN>
149979-41-9

> <Name>
Tepraloxydim

> <Canonical>
CCC(=NOCC=CCl)C1C(=O)CC(CC1=O)C1CCOCC1

> <InChI Code>
InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,17H,2,4-5,7-11H2,1H3/b6-3+,19-14+

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LHTJZXMWYGUVJS-BMVIKAAMSA-N

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13260
  -INDIGO-02281413432D

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    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  3  4  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
13260

> <CASRN>
150-13-0

> <Name>
4-Aminobenzoic acid

> <Canonical>
Nc1ccc(cc1)C(O)=O

> <InChI Code>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <InChI Key>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13068
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 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
> <CERAPP_ID>
13068

> <CASRN>
150-68-5

> <Name>
Monuron

> <Canonical>
CN(C)C(=O)Nc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

> <InChI Key>
BMLIZLVNXIYGCK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13272
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  3  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
13272

> <CASRN>
150-76-5

> <Name>
4-Methoxyphenol

> <Canonical>
COc1ccc(O)cc1

> <InChI Code>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

> <InChI Key>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13273
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  3  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
13273

> <CASRN>
150-78-7

> <Name>
Hydroquinone dimethyl ether

> <Canonical>
COc1ccc(cc1)OC

> <InChI Code>
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

> <InChI Key>
OHBQPCCCRFSCAX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11123
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11123

> <CASRN>
15046-75-0

> <Name>
Sodium 2-methylbenzenesulfonate

> <Canonical>
Cc1ccccc1S(O)(=O)=O

> <InChI Code>
InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

> <InChI Key>
LBLYYCQCTBFVLH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13278
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.3857   -0.8000    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
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -3.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -5.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -3.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    0.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1857    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
13278

> <CASRN>
151-05-3

> <Name>
Dimethylbenzylcarbinyl acetate

> <Canonical>
CC(=O)OC(C)(C)Cc1ccccc1

> <InChI Code>
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

> <InChI Key>
FLUWAIIVLCVEKF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17873
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.4001   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    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
   -1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   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  4  2  0  0  0  0
  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 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
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
17873

> <CASRN>
15214-89-8

> <Name>
2-Acrylamido-2-methyl-1-propanesulfonic acid

> <Canonical>
CC(C)(CS(O)(=O)=O)NC(=O)C=C

> <InChI Code>
InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)

> <InChI Key>
XHZPRMZZQOIPDS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19869
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    3.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    2.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    3.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -2.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -5.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -5.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1371   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7370   -1.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371   -3.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.0535    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  4  0  0  0  0
 32 33  4  0  0  0  0
 33 34  4  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 24  4  0  0  0  0
 37 31  4  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <CERAPP_ID>
19869

> <CASRN>
15299-99-7

> <Name>
Napropamide

> <Canonical>
CC(Oc1cccc2ccccc21)C(=O)N(CC)CC

> <InChI Code>
InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3

> <InChI Key>
WXZVAROIGSFCFJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19876
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    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
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7857    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.5857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    6.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    4.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -0.2143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1569    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
19876

> <CASRN>
15307-79-6

> <Name>
Diclofenac sodium

> <Canonical>
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

> <InChI Code>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <InChI Key>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19878
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   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  4  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
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M  END
> <CERAPP_ID>
19878

> <CASRN>
15310-01-7

> <Name>
Benodanil

> <Canonical>
O=C(Nc1ccccc1)c1ccccc1I

> <InChI Code>
InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

> <InChI Key>
LJOZMWRYMKECFF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25619
  -INDIGO-02281413432D

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 38  1  2  0  0  0  0
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 46 48  4  0  0  0  0
 48 39  4  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <CERAPP_ID>
25619

> <CASRN>
153233-91-1

> <Name>
Etoxazole

> <Canonical>
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C

> <InChI Code>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

> <InChI Key>
IXSZQYVWNJNRAL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25625
  -INDIGO-02281413432D

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 26  1  1  0  0  0  0
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M  CHG  2  12   1  14  -1
M  END
> <CERAPP_ID>
25625

> <CASRN>
153719-23-4

> <Name>
Thiamethoxam

> <Canonical>
CN1COCN(Cc2c[n]c(Cl)[s]2)C1=N[N+]([O-])=O

> <InChI Code>
InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3

> <InChI Key>
NWWZPOKUUAIXIW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13307
  -INDIGO-02281413432D

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    2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  1  4  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 12 16  2  0  0  0  0
 16  1  1  0  0  0  0
M  END
> <CERAPP_ID>
13307

> <CASRN>
154-42-7

> <Name>
6-Thioguanine

> <Canonical>
NC1NC(=S)c2[nH]c[n]c2N=1

> <InChI Code>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <InChI Key>
WYWHKKSPHMUBEB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15947
  -INDIGO-02281413432D

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    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.1857    0.0000 H   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
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 12 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
 12 17  1  0  0  0  0
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 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49  1  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <CERAPP_ID>
15947

> <CASRN>
1541-81-7

> <Name>
4-Dodecylmorpholine

> <Canonical>
CCCCCCCCCCCCN1CCOCC1

> <InChI Code>
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18-16-14-17/h2-16H2,1H3

> <InChI Key>
ZRIILUSQBDFVNY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19902
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
19902

> <CASRN>
15499-27-1

> <Name>
4-Butylchlorobenzene

> <Canonical>
CCCCc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3

> <InChI Key>
SKNUPXIXICTRJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25189
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25189

> <CASRN>
155569-91-8

> <Name>
Emamectin benzoate

> <Canonical>
CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(NC)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

> <InChI Code>
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+

> <InChI Key>
CXEGAUYXQAKHKJ-APFPJSSDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
15953
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15953

> <CASRN>
1559-34-8

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

> <Canonical>
CCCCOCCOCCOCCOCCO

> <InChI Code>
InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3

> <InChI Key>
MXVMODFDROLTFD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13319
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13319

> <CASRN>
156-43-4

> <Name>
4-Ethoxyaniline

> <Canonical>
CCOc1ccc(N)cc1

> <InChI Code>
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3

> <InChI Key>
IMPPGHMHELILKG-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
13323
  -INDIGO-02281413432D

  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.8000   -1.3856    0.0000 Cl  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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <CERAPP_ID>
13323

> <CASRN>
156-60-5

> <Name>
(E)-1,2-Dichloroethylene

> <Canonical>
ClC=CCl

> <InChI Code>
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-

> <InChI Key>
KFUSEUYYWQURPO-UPHRSURJSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25642
  -INDIGO-02281413432D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.6285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 N   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
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2256   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -4.2042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6285    1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285   -0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4284   -1.5457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -1.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.6113    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  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
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  3 15  1  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  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
 27 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 22  4  0  0  0  0
 34 35  1  0  0  0  0
  1 36  2  0  0  0  0
M  END
> <CERAPP_ID>
25642

> <CASRN>
156052-68-5

> <Name>
Zoxamide

> <Canonical>
Cc1c(Cl)cc(cc1Cl)C(=O)NC(C)(CC)C(=O)CCl

> <InChI Code>
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)

> <InChI Key>
SOUGWDPPRBKJEX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15959
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.9405    1.2945    0.0000 O   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
    1.1890   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3780    2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7107    0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4622   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2334   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8478    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2334    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -3.2000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  4  0  0  0  0
 21  1  1  0  0  0  0
 21 14  4  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <CERAPP_ID>
15959

> <CASRN>
1563-38-8

> <Name>
2,3-Dihydro-2,2-dimethyl-7-benzofuranol

> <Canonical>
CC1(C)Cc2cccc(O)c2O1

> <InChI Code>
InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

> <InChI Key>
WJGPNUBJBMCRQH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15960
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.3322   -0.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5651   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9322   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    2.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    2.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7324    0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    3.6187    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19  5  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  4  4  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <CERAPP_ID>
15960

> <CASRN>
1563-66-2

> <Name>
Carbofuran

> <Canonical>
CC1(C)Cc2cccc(OC(=O)NC)c2O1

> <InChI Code>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

> <InChI Key>
DUEPRVBVGDRKAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15964
  -INDIGO-02281413432D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    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
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  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
15964

> <CASRN>
1569-01-3

> <Name>
1-Propoxy-2-propanol

> <Canonical>
CCCOCC(C)O

> <InChI Code>
InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3

> <InChI Key>
FENFUOGYJVOCRY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15965
  -INDIGO-02281413432D

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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  7 16  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
15965

> <CASRN>
1569-02-4

> <Name>
1-Ethoxy-2-propanol

> <Canonical>
CCOCC(C)O

> <InChI Code>
InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3

> <InChI Key>
JOLQKTGDSGKSKJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10333
  -INDIGO-02281413432D

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    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
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  1 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
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 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <CERAPP_ID>
10333

> <CASRN>
15708-41-5

> <Name>
Ethylenediaminetetraacetic acid ferric sodium salt

> <Canonical>
OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <InChI Code>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <InChI Key>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25652
  -INDIGO-02281413432D

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 55 18  4  0  0  0  0
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 52 58  1  0  0  0  0
 27 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <CERAPP_ID>
25652

> <CASRN>
158081-99-3

> <Name>
CP-105696

> <Canonical>
OC(=O)C1(CCCC1)c1cc2OCC(Cc3ccc(cc3)-c3ccccc3)C(O)c2cc1

> <InChI Code>
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)

> <InChI Key>
KMNLXCBYBKHKSK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15975
  -INDIGO-02281413432D

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M  CHG  4   2   1   3  -1  15   1  16  -1
M  END
> <CERAPP_ID>
15975

> <CASRN>
1582-09-8

> <Name>
Trifluralin

> <Canonical>
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <InChI Code>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <InChI Key>
ZSDSQXJSNMTJDA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25657
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25657

> <CASRN>
159138-81-5

> <Name>
Cariporide mesylate

> <Canonical>
CS(=O)(=O)c1cc(ccc1C(C)C)C(=O)N=C(N)N

> <InChI Code>
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

> <InChI Key>
IWXNYAIICFKCTM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19980
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19980

> <CASRN>
15972-60-8

> <Name>
Alachlor

> <Canonical>
COCN(C(=O)CCl)c1c(CC)cccc1CC

> <InChI Code>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <InChI Key>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
19996
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19996

> <CASRN>
16079-88-2

> <Name>
Bromo-3-chloro-5,5-dimethylhydantoin

> <Canonical>
CC1(C)C(=O)N(Cl)C(=O)N1Br

> <InChI Code>
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3

> <InChI Key>
PIEXCQIOSMOEOU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15997
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15997

> <CASRN>
1610-18-0

> <Name>
Prometon

> <Canonical>
COc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1

> <InChI Code>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <InChI Key>
ISEUFVQQFVOBCY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25666
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25666

> <CASRN>
161050-58-4

> <Name>
Methoxyfenozide

> <Canonical>
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C

> <InChI Code>
InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

> <InChI Key>
QCAWEPFNJXQPAN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25667
  -INDIGO-02281413432D

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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <CERAPP_ID>
25667

> <CASRN>
161326-34-7

> <Name>
Fenamidone

> <Canonical>
CC1(N=C(SC)N(Nc2ccccc2)C1=O)c1ccccc1

> <InChI Code>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3

> <InChI Key>
LMVPQMGRYSRMIW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20009
  -INDIGO-02281413432D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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  9  1  1  0  0  0  0
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 11  5  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <CERAPP_ID>
20009

> <CASRN>
16219-75-3

> <Name>
5-Ethylidene-2-norbornene

> <Canonical>
CC=C1CC2CC1C=C2

> <InChI Code>
InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/b8-2+

> <InChI Key>
OJOWICOBYCXEKR-KRXBUXKQSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16009
  -INDIGO-02281413432D

 46 47  0  0  0  0  0  0  0  0999 V2000
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 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
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 20 44  4  0  0  0  0
 44  1  4  0  0  0  0
 44 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <CERAPP_ID>
16009

> <CASRN>
1625-91-8

> <Name>
4,4'-Di-tert-butylbiphenyl

> <Canonical>
CC(C)(C)c1ccc(cc1)-c1ccc(cc1)C(C)(C)C

> <InChI Code>
InChI=1S/C20H26/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6/h7-14H,1-6H3

> <InChI Key>
CDKCEZNPAYWORX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25679
  -INDIGO-02281413432D

 43 45  0  0  0  0  0  0  0  0999 V2000
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 33  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
25679

> <CASRN>
162706-14-1

> <Name>
UK-156819

> <Canonical>
Cc1c(c2ccccc2[n]1CCCCC(O)=O)-c1c[n]ccc1

> <InChI Code>
InChI=1S/C19H20N2O2/c1-14-19(15-7-6-11-20-13-15)16-8-2-3-9-17(16)21(14)12-5-4-10-18(22)23/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,22,23)

> <InChI Key>
MYDPDVXVDQMNLD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13723
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13723

> <CASRN>
1632-73-1

> <Name>
Fenchol

> <Canonical>
CC1(C)C(O)C2(C)CC1CC2

> <InChI Code>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3

> <InChI Key>
IAIHUHQCLTYTSF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16017
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16017

> <CASRN>
1634-78-2

> <Name>
Malaoxon

> <Canonical>
CCOC(=O)C(CC(=O)OCC)SP(=O)(OC)OC

> <InChI Code>
InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3

> <InChI Key>
WSORODGWGUUOBO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25686
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25686

> <CASRN>
163520-33-0

> <Name>
Isoxadifen-ethyl

> <Canonical>
CCOC(=O)C1CC(ON=1)(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3

> <InChI Key>
MWKVXOJATACCCH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

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100000.0

$$$$
20030
  -INDIGO-02281413432D

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    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    4.9236    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 15  4  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 14  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
20030

> <CASRN>
16423-68-0

> <Name>
FD&C Red 3

> <Canonical>
OC(=O)c1ccccc1C1c2cc(I)c(O)c(I)c2OC2C=1C=C(I)C(=O)C=2I

> <InChI Code>
InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <InChI Key>
LAINPTZBIXYTIZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16029
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    1.2257   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -1.5097    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 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
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <CERAPP_ID>
16029

> <CASRN>
1646-75-9

> <Name>
Aldicarb oxime

> <Canonical>
CSC(C)(C)CN=O

> <InChI Code>
InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4H2,1-3H3

> <InChI Key>
YKGXIGMQHJBDGN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16030
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 10 26  1  0  0  0  0
  1 27  2  0  0  0  0
M  END
> <CERAPP_ID>
16030

> <CASRN>
1646-87-3

> <Name>
Aldicarb sulfoxide

> <Canonical>
CNC(=O)ON=CC(C)(C)S(C)=O

> <InChI Code>
InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <InChI Key>
BXPMAGSOWXBZHS-WEVVVXLNSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16031
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -2.3757    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  2  0  0  0  0
  1 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 12 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
 12 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
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
16031

> <CASRN>
1646-88-4

> <Name>
Aldoxycarb

> <Canonical>
CNC(=O)ON=CC(C)(C)S(C)(=O)=O

> <InChI Code>
InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <InChI Key>
YRRKLBAKDXSTNC-WEVVVXLNSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25692
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
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    3.0761   -0.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9074    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1521   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -3.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -2.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    0.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    1.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    2.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    4.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    2.4524    0.0000 O   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
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
  1 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <CERAPP_ID>
25692

> <CASRN>
165252-70-0

> <Name>
Dinotefuran

> <Canonical>
CNC(NCC1COCC1)=N[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

> <InChI Key>
YKBZOVFACRVRJN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25694
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25694

> <CASRN>
166412-78-8

> <Name>
Diisononyl cyclohexane-1,2-dicarboxylate

> <Canonical>
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

> <InChI Code>
InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3

> <InChI Key>
HORIEOQXBKUKGQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20062
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20062

> <CASRN>
16672-87-0

> <Name>
Ethephon

> <Canonical>
OP(O)(=O)CCCl

> <InChI Code>
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)

> <InChI Key>
UDPGUMQDCGORJQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16048
  -INDIGO-02281413432D

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  5  6  1  0  0  0  0
  5  7  4  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
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 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  2  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 27 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 22  4  0  0  0  0
 40 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  1 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <CERAPP_ID>
16048

> <CASRN>
1675-54-3

> <Name>
Bisphenol A diglycidyl ether

> <Canonical>
CC(C)(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1

> <InChI Code>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <InChI Key>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20073
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 S   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
   -1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 H   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  2  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  3 14  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
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
20073

> <CASRN>
16752-77-5

> <Name>
Methomyl

> <Canonical>
CC(=NOC(=O)NC)SC

> <InChI Code>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4-

> <InChI Key>
UHXUZOCRWCRNSJ-DAXSKMNVSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16059
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 Br  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
    1.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12  1  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
16059

> <CASRN>
1689-84-5

> <Name>
Bromoxynil

> <Canonical>
N#Cc1cc(Br)c(O)c(Br)c1

> <InChI Code>
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

> <InChI Key>
UPMXNNIRAGDFEH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16067
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -2.9613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
16067

> <CASRN>
1698-60-8

> <Name>
Chloridazon

> <Canonical>
N=C1C=NN(C(=O)C1Cl)c1ccccc1

> <InChI Code>
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6,9,12H

> <InChI Key>
KPDZMYAYZCKXQP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16069
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3856    0.0000 N   0  0  0  1  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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  3  6  2  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <CERAPP_ID>
16069

> <CASRN>
1702-17-6

> <Name>
Clopyralid

> <Canonical>
OC(=O)c1[n]c(Cl)ccc1Cl

> <InChI Code>
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

> <InChI Key>
HUBANNPOLNYSAD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25503
  -INDIGO-02281413432D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1034    4.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4884    2.2136    0.0000 H   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
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 38 25  4  0  0  0  0
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 42 45  1  0  0  0  0
 40 46  2  0  0  0  0
 21 47  1  0  0  0  0
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 15 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 53  1  0  0  0  0
M  END
> <CERAPP_ID>
25503

> <CASRN>
173584-44-6

> <Name>
Indoxacarb

> <Canonical>
COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)N1COC2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC

> <InChI Code>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3

> <InChI Key>
VBCVPMMZEGZULK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20150
  -INDIGO-02281413432D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 34  2  0  0  0  0
 17 35  1  0  0  0  0
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  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
20150

> <CASRN>
17372-87-1

> <Name>
Eosin

> <Canonical>
OC(=O)c1ccccc1C1c2cc(Br)c(O)c(Br)c2OC2C=1C=C(Br)C(=O)C=2Br

> <InChI Code>
InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

> <InChI Key>
AZXGXVQWEUFULR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16101
  -INDIGO-02281413432D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 22  7  4  0  0  0  0
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 39  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
16101

> <CASRN>
1742-14-9

> <Name>
1,1-Bis(3,4-dimethylphenyl)ethane

> <Canonical>
CC(c1cc(C)c(C)cc1)c1cc(C)c(C)cc1

> <InChI Code>
InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3

> <InChI Key>
NCSVCMFDHINRJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16116
  -INDIGO-02281413432D

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   11.0851    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.0144    0.0000 H   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
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  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  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
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  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
16116

> <CASRN>
1760-24-3

> <Name>
N-[3-(Trimethoxysilyl)propyl]ethane-1,2-diamine

> <Canonical>
CO[Si](CCCNCCN)(OC)OC

> <InChI Code>
InChI=1S/C8H22N2O3Si/c1-11-14(12-2,13-3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3

> <InChI Key>
PHQOGHDTIVQXHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13403
  -INDIGO-02281413432D

  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <CERAPP_ID>
13403

> <CASRN>
1762-95-4

> <Name>
Thiocyanic acid, ammonium salt

> <Canonical>
N#CS

> <InChI Code>
InChI=1S/CHNS/c2-1-3/h3H

> <InChI Key>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16123
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  1  9  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
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <CERAPP_ID>
16123

> <CASRN>
1763-23-1

> <Name>
Perfluorooctane sulfonic acid

> <Canonical>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)

> <InChI Key>
YFSUTJLHUFNCNZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25746
  -INDIGO-02281413432D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.1999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4334    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -3.2000    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
  7 12  1  0  0  0  0
 12 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
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  7 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 23  4  0  0  0  0
 29 30  1  0  0  0  0
 30  1  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <CERAPP_ID>
25746

> <CASRN>
177785-47-6

> <Name>
PharmaGSID_47261

> <Canonical>
CC(CC)C(C(O)=O)N1Sc2ccccc2C1=O

> <InChI Code>
InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)

> <InChI Key>
FUSYFEXGXRDJNB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20218
  -INDIGO-02281413432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3164   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    0.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2503    3.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0556   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
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  6  8  4  0  0  0  0
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 10  1  4  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 28 15  1  0  0  0  0
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 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <CERAPP_ID>
20218

> <CASRN>
17796-82-6

> <Name>
N-(Cyclohexylthio)phthalimide

> <Canonical>
O=C1c2ccccc2C(=O)N1SC1CCCCC1

> <InChI Code>
InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2

> <InChI Key>
UEZWYKZHXASYJN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20220
  -INDIGO-02281413432D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
20220

> <CASRN>
17804-35-2

> <Name>
Benomyl

> <Canonical>
CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12

> <InChI Code>
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

> <InChI Key>
RIOXQFHNBCKOKP-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25760
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25760

> <CASRN>
179465-71-5

> <Name>
CJ-013790

> <Canonical>
NC(=O)N(O)C1CC(C=C1)Oc1cc(ccc1)Oc1ccc(F)cc1

> <InChI Code>
InChI=1S/C18H17FN2O4/c19-12-4-7-14(8-5-12)24-15-2-1-3-16(11-15)25-17-9-6-13(10-17)21(23)18(20)22/h1-9,11,13,17,23H,10H2,(H2,20,22)

> <InChI Key>
CJFQUWMJNVTKDJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25765
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25765

> <CASRN>
180084-01-9

> <Name>
SB236057A

> <Canonical>
CCN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5[n][n]c(C)o5)c4cc23)CC1

> <InChI Code>
InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3

> <InChI Key>
WXAKEEQOWUHGCI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25517
  -INDIGO-02281413432D

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 31 43  2  0  0  0  0
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  1 45  1  0  0  0  0
M  END
> <CERAPP_ID>
25517

> <CASRN>
181274-15-7

> <Name>
Propoxycarbazone-sodium

> <Canonical>
CN1C(=NN(C1=O)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)OCCC

> <InChI Code>
InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)

> <InChI Key>
JTHMVYBOQLDDIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25518
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25518

> <CASRN>
181274-17-9

> <Name>
Flucarbazone-sodium

> <Canonical>
CN1C(=NN(C1=O)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F)OC

> <InChI Code>
InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)

> <InChI Key>
GINFBXXYGUODAT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25779
  -INDIGO-02281413432D

 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25779

> <CASRN>
181640-09-5

> <Name>
SR144190A

> <Canonical>
CN(C)C(=O)NC1(CCN(CCC2(CN(CCO2)C(=O)c2ccccc2)c2cc(F)c(F)cc2)CC1)c1ccccc1

> <InChI Code>
InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)

> <InChI Key>
QNLIUVLFRVYNCV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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100000.0

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100000.0

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100000.0

$$$$
12825
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
12825

> <CASRN>
18172-67-3

> <Name>
(-)-beta-Pinene

> <Canonical>
CC1(C)C2CC1CCC2=C

> <InChI Code>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

> <InChI Key>
WTARULDDTDQWMU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

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100000.0

$$$$
16167
  -INDIGO-02281413432D

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M  CHG  2  19   1  20  -1
M  END
> <CERAPP_ID>
16167

> <CASRN>
1836-75-5

> <Name>
Nitrofen

> <Canonical>
[O-][N+](=O)c1ccc(cc1)Oc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

> <InChI Key>
XITQUSLLOSKDTB-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

> <Binding>
0.0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

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100000.0

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16173
  -INDIGO-02281413432D

 50 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16173

> <CASRN>
1843-05-6

> <Name>
Octabenzone

> <Canonical>
CCCCCCCCOc1cc(O)c(cc1)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

> <InChI Key>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

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0.0

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100000.0

$$$$
25789
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25789

> <CASRN>
184653-84-7

> <Name>
Carabersat

> <Canonical>
CC(=O)c1cc2C(NC(=O)c3ccc(F)cc3)C(O)C(C)(C)Oc2cc1

> <InChI Code>
InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)

> <InChI Key>
RCLXAPJEFHPYEG-UHFFFAOYSA-N

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0.0

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100000.0

$$$$
16186
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16186

> <CASRN>
1861-32-1

> <Name>
Chlorthal-dimethyl

> <Canonical>
COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC

> <InChI Code>
InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

> <InChI Key>
NPOJQCVWMSKXDN-UHFFFAOYSA-N

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100000.0

$$$$
25794
  -INDIGO-02281413432D

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   -1.7495    5.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 37  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 32 52  1  0  0  0  0
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 16 54  1  0  0  0  0
 13 55  4  0  0  0  0
 55  1  4  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <CERAPP_ID>
25794

> <CASRN>
186392-65-4

> <Name>
CP-368296

> <Canonical>
OC(C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N1CC(O)C(O)C1

> <InChI Code>
InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)

> <InChI Key>
GVDRRZOORHCTAN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16195
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
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M  END
> <CERAPP_ID>
16195

> <CASRN>
1873-88-7

> <Name>
1,1,1,3,5,5,5-Heptamethyltrisiloxane

> <Canonical>
C[SiH](O[Si](C)(C)C)O[Si](C)(C)C

> <InChI Code>
InChI=1S/C7H22O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,1-7H3

> <InChI Key>
QNWOFLWXQGHSRH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25804
  -INDIGO-02281413432D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  4  0  0  0  0
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 12  3  4  0  0  0  0
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M  END
> <CERAPP_ID>
25804

> <CASRN>
188425-85-6

> <Name>
Boscalid

> <Canonical>
O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1ccc[n]c1Cl

> <InChI Code>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

> <InChI Key>
WYEMLYFITZORAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25805
  -INDIGO-02281413432D

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    7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2001    4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999    4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999    1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3857    0.0000 O   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
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
  9 24  4  0  0  0  0
 24  2  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40  1  1  0  0  0  0
M  END
> <CERAPP_ID>
25805

> <CASRN>
188489-07-8

> <Name>
Flufenpyr-ethyl

> <Canonical>
CC1C(=O)N(N=CC=1C(F)(F)F)c1cc(OCC(=O)OCC)c(Cl)cc1F

> <InChI Code>
InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3

> <InChI Key>
DNUAYCRATWAJQE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25810
  -INDIGO-02281413432D

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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 14  4  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 13  2  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 47  4  0  0  0  0
 47 48  4  0  0  0  0
 48 49  4  0  0  0  0
 49 50  4  0  0  0  0
 50 51  4  0  0  0  0
 51 47  4  0  0  0  0
 51 52  4  0  0  0  0
 52 53  1  0  0  0  0
 52 54  4  0  0  0  0
 54  1  4  0  0  0  0
 54 55  1  0  0  0  0
 49 56  1  0  0  0  0
 48 57  1  0  0  0  0
M  END
> <CERAPP_ID>
25810

> <CASRN>
189003-92-7

> <Name>
SL650472

> <Canonical>
NC(=O)CN1c2cc(F)ccc2C(CCN2CCN(CC2)c2[n]ccc3[s]ccc32)=CC1=O

> <InChI Code>
InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)

> <InChI Key>
JDLYOFUDIKMYBL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20322
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20322

> <CASRN>
18924-66-8

> <Name>
2,2'-(Tetradecylimino)diethanol

> <Canonical>
CCCCCCCCCCCCCCN(CCO)CCO

> <InChI Code>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3

> <InChI Key>
CPHJEACXPATRSU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16208
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16208

> <CASRN>
1897-45-6

> <Name>
Chlorothalonil

> <Canonical>
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl

> <InChI Code>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <InChI Key>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20329
  -INDIGO-02281413432D

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 39 40  2  0  0  0  0
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M  CHG  4  14   1  16  -1  39   1  41  -1
M  END
> <CERAPP_ID>
20329

> <CASRN>
19044-88-3

> <Name>
Oryzalin

> <Canonical>
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

> <InChI Key>
UNAHYJYOSSSJHH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16212
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16212

> <CASRN>
1907-65-9

> <Name>
N-Butyl-p-toluenesulfonamide

> <Canonical>
Cc1ccc(cc1)S(=O)(=O)NCCCC

> <InChI Code>
InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3

> <InChI Key>
RQUXYBHREKXNKT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16215
  -INDIGO-02281413432D

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    1.3855   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    5.5426   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  4  0  0  0  0
 28  2  4  0  0  0  0
M  END
> <CERAPP_ID>
16215

> <CASRN>
1912-24-9

> <Name>
Atrazine

> <Canonical>
CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1

> <InChI Code>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <InChI Key>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16222
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <CERAPP_ID>
16222

> <CASRN>
1918-00-9

> <Name>
Dicamba

> <Canonical>
COc1c(C(O)=O)c(Cl)ccc1Cl

> <InChI Code>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

> <InChI Key>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16223
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 Cl  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
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   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 N   0  0  0  1  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
  2  5  2  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  1  4  0  0  0  0
M  END
> <CERAPP_ID>
16223

> <CASRN>
1918-02-1

> <Name>
Picloram

> <Canonical>
Nc1c(Cl)c([n]c(Cl)c1Cl)C(O)=O

> <InChI Code>
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

> <InChI Key>
NQQVFXUMIDALNH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16227
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7813   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000    4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  0  0  0  0
 21 22  1  0  0  0  0
  1 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
 23 28  2  0  0  0  0
M  END
> <CERAPP_ID>
16227

> <CASRN>
1918-16-7

> <Name>
Propachlor

> <Canonical>
CC(C)N(C(=O)CCl)c1ccccc1

> <InChI Code>
InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <InChI Key>
MFOUDYKPLGXPGO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16237
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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  1 13  2  0  0  0  0
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 16 21  1  0  0  0  0
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 27 29  1  0  0  0  0
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 26 31  1  0  0  0  0
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 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <CERAPP_ID>
16237

> <CASRN>
1929-77-7

> <Name>
Vernolate

> <Canonical>
CCCSC(=O)N(CCC)CCC

> <InChI Code>
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

> <InChI Key>
OKUGPJPKMAEJOE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16238
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 Cl  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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 N   0  0  0  1  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  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
M  END
> <CERAPP_ID>
16238

> <CASRN>
1929-82-4

> <Name>
Nitrapyrin

> <Canonical>
Clc1cccc([n]1)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

> <InChI Key>
DCUJJWWUNKIJPH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16242
  -INDIGO-02281413432D

 43 45  0  0  0  0  0  0  0  0999 V2000
   10.4620    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   -0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4623    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1272    4.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3650    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3054   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4879   -0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4283   -1.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294    1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952   -3.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -3.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621    2.1857    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  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
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 26 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 21  4  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 37 11  1  0  0  0  0
 37 38  2  0  0  0  0
 10 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41  5  4  0  0  0  0
 41 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
16242

> <CASRN>
1934-21-0

> <Name>
FD&C Yellow 5

> <Canonical>
OC(=O)C1=NN(c2ccc(cc2)S(O)(=O)=O)C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17-

> <InChI Key>
RFKITWRHKUYMRJ-ZCXUNETKSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16245
  -INDIGO-02281413432D

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.7713    3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    2.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3139   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
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 17 18  4  0  0  0  0
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 23 24  4  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 23  4  0  0  0  0
 32 33  1  0  0  0  0
 20 34  4  0  0  0  0
 34  5  4  0  0  0  0
 34 16  4  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 37  1  0  0  0  0
 17 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
16245

> <CASRN>
1936-15-8

> <Name>
C.I. Acid orange 10

> <Canonical>
Oc1ccc2cc(cc(c2c1N=Nc1ccccc1)S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

> <InChI Key>
MPVDXIMFBOLMNW-ISLYRVAYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25823
  -INDIGO-02281413432D

 41 43  0  0  0  0  0  0  0  0999 V2000
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   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 39  4  0  0  0  0
 39 22  4  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <CERAPP_ID>
25823

> <CASRN>
194098-25-4

> <Name>
CP-409092

> <Canonical>
CNCc1ccc(cc1)NC(=O)c1c[nH]c2CCCC(=O)c21

> <InChI Code>
InChI=1S/C17H19N3O2/c1-18-9-11-5-7-12(8-6-11)20-17(22)13-10-19-14-3-2-4-15(21)16(13)14/h5-8,10,18-19H,2-4,9H2,1H3,(H,20,22)

> <InChI Key>
XFJIYNUISLDNLP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16255
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16255

> <CASRN>
1948-33-0

> <Name>
tert-Butylhydroquinone

> <Canonical>
CC(C)(C)c1cc(O)ccc1O

> <InChI Code>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <InChI Key>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20374
  -INDIGO-02281413432D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 21  2  4  0  0  0  0
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M  END
> <CERAPP_ID>
20374

> <CASRN>
19666-30-9

> <Name>
Oxadiazon

> <Canonical>
CC(C)Oc1cc(c(Cl)cc1Cl)N1N=C(OC1=O)C(C)(C)C

> <InChI Code>
InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3

> <InChI Key>
CHNUNORXWHYHNE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25833
  -INDIGO-02281413432D

 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25833

> <CASRN>
196808-45-4

> <Name>
Farglitazar

> <Canonical>
Cc1oc([n]c1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1

> <InChI Code>
InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)

> <InChI Key>
ZZCHHVUQYRMYLW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25834
  -INDIGO-02281413432D

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M  CHG  2  21   1  22  -1
M  END
> <CERAPP_ID>
25834

> <CASRN>
197077-55-7

> <Name>
UK-333747

> <Canonical>
COCc1[n][n]c(-c2c[n+]([O-])ccc2)[n]1-c1c2NC(=O)C(=O)Nc2cc(Cl)c1Cl

> <InChI Code>
InChI=1S/C17H12Cl2N6O4/c1-29-7-11-22-23-15(8-3-2-4-24(28)6-8)25(11)14-12(19)9(18)5-10-13(14)21-17(27)16(26)20-10/h2-6H,7H2,1H3,(H,20,26)(H,21,27)

> <InChI Key>
IEMAQDHGZOPMNI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16258
  -INDIGO-02281413432D

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 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 48 56  1  0  0  0  0
 48 57  1  0  0  0  0
 47 58  1  0  0  0  0
 47 59  1  0  0  0  0
  1 60  1  0  0  0  0
M  END
> <CERAPP_ID>
16258

> <CASRN>
19774-82-4

> <Name>
Amiodarone hydrochloride

> <Canonical>
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1

> <InChI Code>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

> <InChI Key>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20385
  -INDIGO-02281413432D

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 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 40  1  0  0  0  0
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  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45  2  1  0  0  0  0
M  END
> <CERAPP_ID>
20385

> <CASRN>
19780-11-1

> <Name>
(2-Dodecenyl)succinic anhydride

> <Canonical>
CCCCCCCCCC=CCC1CC(=O)OC1=O

> <InChI Code>
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3/b11-10+

> <InChI Key>
UYCICMIUKYEYEU-ZHACJKMWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25520
  -INDIGO-02281413432D

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 20  4  4  0  0  0  0
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  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
25520

> <CASRN>
199119-58-9

> <Name>
Trifloxysulfuron-sodium

> <Canonical>
COc1cc([n]c(NC(=O)NS(=O)(=O)c2[n]cccc2OCC(F)(F)F)[n]1)OC

> <InChI Code>
InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)

> <InChI Key>
AIMMSOZBPYFASU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25844
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25844

> <CASRN>
199171-88-5

> <Name>
CP-401387

> <Canonical>
CCc1[n][n](C2CCCCC2)c2cc(ccc21)C1(CCC(CC1)C(O)=O)C#N

> <InChI Code>
InChI=1S/C23H29N3O2/c1-2-20-19-9-8-17(23(15-24)12-10-16(11-13-23)22(27)28)14-21(19)26(25-20)18-6-4-3-5-7-18/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,27,28)

> <InChI Key>
PRUGWHGQBHEDAX-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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100000.0

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100000.0

$$$$
25845
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M  END
> <CERAPP_ID>
25845

> <CASRN>
199584-38-8

> <Name>
1-Methoxy-4-tert-pentylcyclohexane

> <Canonical>
CCC(C)(C)C1CCC(CC1)OC

> <InChI Code>
InChI=1S/C12H24O/c1-5-12(2,3)10-6-8-11(13-4)9-7-10/h10-11H,5-9H2,1-4H3

> <InChI Key>
AJULSUVNFQEPHC-UHFFFAOYSA-N

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0.0

> <Antagonist>
0.0

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0.0

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0

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0

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100000.0

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100000.0

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100000.0

$$$$
16293
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M  END
> <CERAPP_ID>
16293

> <CASRN>
2008-41-5

> <Name>
Butylate

> <Canonical>
CCSC(=O)N(CC(C)C)CC(C)C

> <InChI Code>
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

> <InChI Key>
BMTAFVWTTFSTOG-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

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100000.0

$$$$
25847
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   -6.1991   -1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 48  4  0  0  0  0
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 49  1  4  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <CERAPP_ID>
25847

> <CASRN>
200940-23-4

> <Name>
SB243213A

> <Canonical>
Cc1[n]cccc1Oc1ccc(c[n]1)NC(=O)N1CCc2cc(C)c(cc12)C(F)(F)F

> <InChI Code>
InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)

> <InChI Key>
ZETBBVYSBABLHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16301
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
16301

> <CASRN>
2016-57-1

> <Name>
1-Decanamine

> <Canonical>
CCCCCCCCCCN

> <InChI Code>
InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3

> <InChI Key>
MHZGKXUYDGKKIU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11878
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  4  0  0  0  0
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  7  9  4  0  0  0  0
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 11 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  6  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11878

> <CASRN>
20265-97-8

> <Name>
p-Anisidine hydrochloride

> <Canonical>
COc1ccc(N)cc1

> <InChI Code>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

> <InChI Key>
BHAAPTBBJKJZER-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16311
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5473   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  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
  3  8  1  0  0  0  0
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  1 10  1  0  0  0  0
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 10 13  1  0  0  0  0
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
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  1 22  1  0  0  0  0
 22 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
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <CERAPP_ID>
16311

> <CASRN>
2031-67-6

> <Name>
Triethoxymethylsilane

> <Canonical>
C[Si](OCC)(OCC)OCC

> <InChI Code>
InChI=1S/C7H18O3Si/c1-5-8-11(4,9-6-2)10-7-3/h5-7H2,1-4H3

> <InChI Key>
CPUDPFPXCZDNGI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25863
  -INDIGO-02281413432D

 83 87  0  0  0  0  0  0  0  0999 V2000
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    9.6001   -8.3139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -5.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1858   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9480    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    5.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6769    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9028    4.1139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.4583    0.9624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 39 81  1  0  0  0  0
  1 82  1  0  0  0  0
  1 83  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
25863

> <CASRN>
203942-49-8

> <Name>
UK-337312

> <Canonical>
CN(CC(CC[N+]12CCC(CC1)(CC2)C1CCCCC1)c1cc(Cl)c(Cl)cc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

> <InChI Code>
InChI=1S/C33H39Cl2F6N2O/c1-42(30(44)24-17-26(32(36,37)38)20-27(18-24)33(39,40)41)21-23(22-7-8-28(34)29(35)19-22)9-13-43-14-10-31(11-15-43,12-16-43)25-5-3-2-4-6-25/h7-8,17-20,23,25H,2-6,9-16,21H2,1H3/q+1

> <InChI Key>
WRDGCEJTVASZOY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16326
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
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    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <CERAPP_ID>
16326

> <CASRN>
2043-57-4

> <Name>
1H,1H,2H,2H-Perfluorooctyl iodide

> <Canonical>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI

> <InChI Code>
InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2

> <InChI Key>
NVVZEKTVIXIUKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16327
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
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    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    1.3856    0.0000 H   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
  3  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
  3  8  1  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
  1 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <CERAPP_ID>
16327

> <CASRN>
2044-64-6

> <Name>
N,N-Dimethylacetoacetamide

> <Canonical>
CC(=O)CC(=O)N(C)C

> <InChI Code>
InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3

> <InChI Key>
YPEWWOUWRRQBAX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13336
  -INDIGO-02281413432D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  8  4  0  0  0  0
 17 18  1  0  0  0  0
 18  1  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 20  4  0  0  0  0
 29  2  4  0  0  0  0
 19 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <CERAPP_ID>
13336

> <CASRN>
205-99-2

> <Name>
Benzo(b)fluoranthene

> <Canonical>
c1c2c3c(cccc3-c3ccccc3-2)c2ccccc21

> <InChI Code>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

> <InChI Key>
FTOVXSOBNPWTSH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16351
  -INDIGO-02281413432D

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  5  8  1  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
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <CERAPP_ID>
16351

> <CASRN>
2058-94-8

> <Name>
Perfluoroundecanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

> <InChI Key>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.00196

> <Binding>
0.00196

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
8068.56205907919

> <Binding (AC50)>
8068.56205907919

$$$$
13337
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
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  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  1  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
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  9 10  4  0  0  0  0
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 12  2  4  0  0  0  0
 12 13  1  0  0  0  0
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 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  6 18  1  0  0  0  0
  4 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  3  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
13337

> <CASRN>
206-44-0

> <Name>
Fla

> <Canonical>
c1ccc2c3c(cccc31)-c1ccccc1-2

> <InChI Code>
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

> <InChI Key>
GVEPBJHOBDJJJI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25880
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25880

> <CASRN>
207736-05-8

> <Name>
CI-1029

> <Canonical>
CC(C)(C)c1cc(CO)c(C)cc1SC1C(=O)OC(CC1=O)(CCc1ccc(N)cc1)C(C)C

> <InChI Code>
InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3

> <InChI Key>
YDZPKVMVMXBCHP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

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100000.0

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> <Binding (AC50)>
100000.0

$$$$
16359
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16359

> <CASRN>
2078-54-8

> <Name>
Propofol

> <Canonical>
CC(C)c1cccc(C(C)C)c1O

> <InChI Code>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <InChI Key>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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0

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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
20461
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20461

> <CASRN>
20780-48-7

> <Name>
3,7-Dimethyloctan-3-yl acetate

> <Canonical>
CCC(C)(CCCC(C)C)OC(C)=O

> <InChI Code>
InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3

> <InChI Key>
RBKRCARRXLFUGJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

$$$$
13339
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13339

> <CASRN>
208-96-8

> <Name>
Acenaphthylene

> <Canonical>
c1ccc2C=Cc3cccc1c32

> <InChI Code>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

> <InChI Key>
HXGDTGSAIMULJN-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20466
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M  END
> <CERAPP_ID>
20466

> <CASRN>
20830-75-5

> <Name>
Digoxin

> <Canonical>
CC12CCC(CC1CCC1C2CC(O)C2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1

> <InChI Code>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3

> <InChI Key>
LTMHDMANZUZIPE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25890
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25890

> <CASRN>
210631-68-8

> <Name>
Topramezone

> <Canonical>
Cc1c(ccc(c1C1CCON=1)S(C)(=O)=O)C(=O)c1c[n][n](C)c1O

> <InChI Code>
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

> <InChI Key>
IYMLUHWAJFXAQP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25892
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25892

> <CASRN>
210826-40-7

> <Name>
CP-456773

> <Canonical>
CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc21

> <InChI Code>
InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)

> <InChI Key>
HUUSXLKCTQDPGL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20477
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20477

> <CASRN>
21087-64-9

> <Name>
Metribuzin

> <Canonical>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

> <InChI Code>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

> <InChI Key>
FOXFZRUHNHCZPX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25893
  -INDIGO-02281413432D

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    2.8215   -3.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.7160    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 10  4  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  1 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <CERAPP_ID>
25893

> <CASRN>
210880-92-5

> <Name>
Clothianidin

> <Canonical>
CNC(NCc1c[n]c(Cl)[s]1)=N[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

> <InChI Key>
PGOOBECODWQEAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16390
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22  1  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
16390

> <CASRN>
2122-70-5

> <Name>
Ethyl 1-naphthaleneacetate

> <Canonical>
CCOC(=O)Cc1cccc2ccccc21

> <InChI Code>
InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3

> <InChI Key>
XIDPSKQLXKCVQN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20490
  -INDIGO-02281413432D

 47 47  0  0  0  0  0  0  0  0999 V2000
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   -3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9028   -4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4062   -3.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4001   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 O   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 43  4  0  0  0  0
 43 44  1  0  0  0  0
 43 45  4  0  0  0  0
 45 28  4  0  0  0  0
 45 46  1  0  0  0  0
  1 47  2  0  0  0  0
M  END
> <CERAPP_ID>
20490

> <CASRN>
21245-02-3

> <Name>
2-Ethylhexyl 4-(dimethylamino)benzoate

> <Canonical>
CCCCC(COC(=O)c1ccc(cc1)N(C)C)CC

> <InChI Code>
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3

> <InChI Key>
WYWZRNAHINYAEF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25899
  -INDIGO-02281413432D

 49 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25899

> <CASRN>
214535-77-0

> <Name>
CP-457677

> <Canonical>
CC(C)(O)c1ccc(CNC(=O)c2ccc[n]c2Oc2ccc(F)cc2)cc1

> <InChI Code>
InChI=1S/C22H21FN2O3/c1-22(2,27)16-7-5-15(6-8-16)14-25-20(26)19-4-3-13-24-21(19)28-18-11-9-17(23)10-12-18/h3-13,27H,14H2,1-2H3,(H,25,26)

> <InChI Key>
UHBUSMAHWHZQKS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25902
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25902

> <CASRN>
215297-27-1

> <Name>
UK-343664

> <Canonical>
CCCOc1ccc(cc1C1NC(=O)c2[n][n](Cc3cccc[n]3)c(CC)c2N=1)S(=O)(=O)N1CCN(CC1)CC

> <InChI Code>
InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)

> <InChI Key>
NIBCDDKWFDEBEP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20513
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20513

> <CASRN>
21564-17-0

> <Name>
2-(Thiocyanomethylthio)benzothiazole

> <Canonical>
N#CSCSc1[n]c2ccccc2[s]1

> <InChI Code>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <InChI Key>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16429
  -INDIGO-02281413432D

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    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   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
  3  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
  3  8  1  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 13  4  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <CERAPP_ID>
16429

> <CASRN>
2164-17-2

> <Name>
Fluometuron

> <Canonical>
CN(C)C(=O)Nc1cc(ccc1)C(F)(F)F

> <InChI Code>
InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)

> <InChI Key>
RZILCCPWPBTYDO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20521
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
   10.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  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
  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
20521

> <CASRN>
21662-09-9

> <Name>
(4Z)-4-Decenal

> <Canonical>
CCCCCC=CCCC=O

> <InChI Code>
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-

> <InChI Key>
CWRKZMLUDFBPAO-SREVYHEPSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20527
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.8000    0.0000 N   0  0  0  1  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 13  3  0  0  0  0
  2 14  1  0  0  0  0
  1 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  4  0  0  0  0
 29  1  4  0  0  0  0
M  END
> <CERAPP_ID>
20527

> <CASRN>
21725-46-2

> <Name>
Cyanazine

> <Canonical>
CCNc1[n]c(Cl)[n]c(NC(C)(C)C#N)[n]1

> <InChI Code>
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

> <InChI Key>
MZZBPDKVEFVLFF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16440
  -INDIGO-02281413432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 Cl  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
    0.0000   -1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <CERAPP_ID>
16440

> <CASRN>
2176-62-7

> <Name>
Pentachloropyridine

> <Canonical>
Clc1c(Cl)c(Cl)[n]c(Cl)c1Cl

> <InChI Code>
InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8

> <InChI Key>
DNDPLEAVNVOOQZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25909
  -INDIGO-02281413432D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 33 43  1  0  0  0  0
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M  END
> <CERAPP_ID>
25909

> <CASRN>
219714-96-2

> <Name>
Penoxsulam

> <Canonical>
COc1[n]cc(OC)c2[n]c(NS(=O)(=O)c3c(cccc3C(F)(F)F)OCC(F)F)[n][n]21

> <InChI Code>
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

> <InChI Key>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25910
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25910

> <CASRN>
219790-72-4

> <Name>
SB281832

> <Canonical>
OCC(CO)[n]1c[n]c(c1-c1cc[n]c([n]1)Oc1ccccc1)-c1ccc(F)cc1

> <InChI Code>
InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2

> <InChI Key>
ZDKIAVFEUPUCMR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20552
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20552

> <CASRN>
22047-49-0

> <Name>
2-Ethylhexyl octadecanoate

> <Canonical>
CCCCC(COC(=O)CCCCCCCCCCCCCCCCC)CC

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InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3

> <InChI Key>
OPJWPPVYCOPDCM-UHFFFAOYSA-N

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0.0

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0.0

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$$$$
25920
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25920

> <CASRN>
220860-50-4

> <Name>
CP-457920

> <Canonical>
CCOc1ccc2N=CC(C(=O)NCc3ccccc3)C(=O)c2[n]1

> <InChI Code>
InChI=1S/C18H17N3O3/c1-2-24-15-9-8-14-16(21-15)17(22)13(11-19-14)18(23)20-10-12-6-4-3-5-7-12/h3-9,11,13H,2,10H2,1H3,(H,20,23)

> <InChI Key>
PCVPVCFOFVFDQX-UHFFFAOYSA-N

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0.0

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0.0

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$$$$
16465
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16465

> <CASRN>
2212-67-1

> <Name>
Molinate

> <Canonical>
CCSC(=O)N1CCCCCC1

> <InChI Code>
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

> <InChI Key>
DEDOPGXGGQYYMW-UHFFFAOYSA-N

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25922
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 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 52  1  0  0  0  0
 24 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <CERAPP_ID>
25922

> <CASRN>
221246-12-4

> <Name>
Fandosentan potassium salt

> <Canonical>
CCc1cc(cc2OCOc12)C1=C(C(O)=O)N(c2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc21

> <InChI Code>
InChI=1S/C25H18F3NO6S/c1-2-14-11-15(12-19-23(14)35-13-34-19)21-16-7-3-6-10-20(16)36(32,33)29(22(21)24(30)31)18-9-5-4-8-17(18)25(26,27)28/h3-12H,2,13H2,1H3,(H,30,31)

> <InChI Key>
YMGQBWRXNCAABF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25925
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25925

> <CASRN>
221671-62-1

> <Name>
SR146131

> <Canonical>
Cc1cc2cc(C(=O)Nc3[n]c(-c4cc(OC)c(Cl)cc4OC)c(CCC4CCCCC4)[s]3)[n](CC(O)=O)c2c(C)c1

> <InChI Code>
InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)

> <InChI Key>
NFDFTMICKVDYLQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20573
  -INDIGO-02281413432D

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 31 40  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <CERAPP_ID>
20573

> <CASRN>
22224-92-6

> <Name>
Fenamiphos

> <Canonical>
Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC

> <InChI Code>
InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

> <InChI Key>
ZCJPOPBZHLUFHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15282
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15282

> <CASRN>
22248-79-9

> <Name>
Z-Tetrachlorvinphos

> <Canonical>
COP(=O)(OC(=CCl)c1cc(Cl)c(Cl)cc1Cl)OC

> <InChI Code>
InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-

> <InChI Key>
UBCKGWBNUIFUST-YHYXMXQVSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
20582
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M  END
> <CERAPP_ID>
20582

> <CASRN>
22260-51-1

> <Name>
Bromocriptine mesylate

> <Canonical>
CN1CC(C=C2C1Cc1c(Br)[nH]c3cccc2c13)C(=O)NC1(OC2(O)C3CCCN3C(=O)C(CC(C)C)N2C1=O)C(C)C

> <InChI Code>
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)

> <InChI Key>
OZVBMTJYIDMWIL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

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100000.0

$$$$
16484
  -INDIGO-02281413432D

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> <CERAPP_ID>
16484

> <CASRN>
2231-57-4

> <Name>
Thiocarbazide

> <Canonical>
NNC(=S)NN

> <InChI Code>
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)

> <InChI Key>
LJTFFORYSFGNCT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16497
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.4001    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  2  4  0  0  0  0
 18  9  4  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
16497

> <CASRN>
2243-62-1

> <Name>
1,5-Naphthalenediamine

> <Canonical>
Nc1cccc2c1cccc2N

> <InChI Code>
InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2

> <InChI Key>
KQSABULTKYLFEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16501
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
16501

> <CASRN>
2244-21-5

> <Name>
Potassium dichloroisocyanurate

> <Canonical>
OC1=NC(=O)N(Cl)C(=O)N1Cl

> <InChI Code>
InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

> <InChI Key>
CEJLBZWIKQJOAT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20628
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5912   -0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -1.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -4.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -4.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -4.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -4.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    2.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -6.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -4.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  2  0  0  0  0
  3 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  2  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 19 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
 19 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
 14 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <CERAPP_ID>
20628

> <CASRN>
22781-23-3

> <Name>
Bendiocarb

> <Canonical>
CNC(=O)Oc1cccc2OC(C)(C)Oc21

> <InChI Code>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

> <InChI Key>
XEGGRYVFLWGFHI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20629
  -INDIGO-02281413432D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.9478    2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    5.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    4.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -3.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -4.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -4.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -3.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -3.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.5757    0.0000 H   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
  3  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
  2  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
 12 14  1  0  0  0  0
 11 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
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10 23  2  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 26  4  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
  8 39  1  0  0  0  0
M  END
> <CERAPP_ID>
20629

> <CASRN>
22839-47-0

> <Name>
Aspartame

> <Canonical>
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O

> <InChI Code>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)

> <InChI Key>
IAOZJIPTCAWIRG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20636
  -INDIGO-02281413432D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.1999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1998   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
20636

> <CASRN>
22915-73-7

> <Name>
Hexane-1,6-diyl dibenzoate

> <Canonical>
O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C20H22O4/c21-19(17-11-5-3-6-12-17)23-15-9-1-2-10-16-24-20(22)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2

> <InChI Key>
TYTTZVDFWCBYPG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16525
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16525

> <CASRN>
2303-17-5

> <Name>
Tri-allate

> <Canonical>
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl

> <InChI Code>
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

> <InChI Key>
MWBPRDONLNQCFV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20651
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20651

> <CASRN>
23031-36-9

> <Name>
Prallethrin

> <Canonical>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C

> <InChI Code>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3

> <InChI Key>
SMKRKQBMYOFFMU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
13972
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13972

> <CASRN>
23089-26-1

> <Name>
Levomenol

> <Canonical>
CC(C)=CCCC(C)(O)C1CC=C(C)CC1

> <InChI Code>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3

> <InChI Key>
RGZSQWQPBWRIAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
25942
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25942

> <CASRN>
230954-09-3

> <Name>
CP-544439

> <Canonical>
ONC(=O)C1(CCOCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccc(F)cc1

> <InChI Code>
InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)

> <InChI Key>
ZBRHTUMWSDPCMI-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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0

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0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16532
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16532

> <CASRN>
2310-17-0

> <Name>
Phosalone

> <Canonical>
CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12

> <InChI Code>
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

> <InChI Key>
IOUNQDKNJZEDEP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
20657
  -INDIGO-02281413432D

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 23  1  4  0  0  0  0
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 25 26  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <CERAPP_ID>
20657

> <CASRN>
23103-98-2

> <Name>
Pirimicarb

> <Canonical>
Cc1[n]c([n]c(OC(=O)N(C)C)c1C)N(C)C

> <InChI Code>
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

> <InChI Key>
YFGYUFNIOHWBOB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20662
  -INDIGO-02281413432D

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   -1.6000    0.0001    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
> <CERAPP_ID>
20662

> <CASRN>
23135-22-0

> <Name>
Oxamyl

> <Canonical>
CNC(=O)ON=C(SC)C(=O)N(C)C

> <InChI Code>
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-

> <InChI Key>
KZAUOCCYDRDERY-UITAMQMPSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20668
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20668

> <CASRN>
23184-66-9

> <Name>
Butachlor

> <Canonical>
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC

> <InChI Code>
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

> <InChI Key>
HKPHPIREJKHECO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
20690
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20690

> <CASRN>
23386-52-9

> <Name>
Dicyclohexyl sodium sulfosuccinate

> <Canonical>
OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1

> <InChI Code>
InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)

> <InChI Key>
QPSVFNQMURAADJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20581
  -INDIGO-02281413432D

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    2.7713   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
20581

> <CASRN>
23422-53-9

> <Name>
Formetanate hydrochloride

> <Canonical>
CNC(=O)Oc1cc(ccc1)N=CN(C)C

> <InChI Code>
InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)

> <InChI Key>
RMFNNCGOSPBBAD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16555
  -INDIGO-02281413432D

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 69 70  1  0  0  0  0
 69 71  4  0  0  0  0
 71 72  1  0  0  0  0
 71 73  4  0  0  0  0
 73 74  1  0  0  0  0
 73 75  4  0  0  0  0
 75 76  1  0  0  0  0
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 77 78  1  0  0  0  0
 76 79  2  0  0  0  0
 76 80  2  0  0  0  0
 75 81  4  0  0  0  0
 81 68  4  0  0  0  0
 81 82  1  0  0  0  0
 67 83  1  0  0  0  0
 67 84  1  0  0  0  0
 58 85  4  0  0  0  0
 85 86  1  0  0  0  0
 85 87  4  0  0  0  0
 87 53  4  0  0  0  0
 87 88  1  0  0  0  0
  1 89  1  0  0  0  0
M  CHG  1  23   1
M  END
> <CERAPP_ID>
16555

> <CASRN>
2353-45-9

> <Name>
FD&C Green No. 3

> <Canonical>
CC[N+](Cc1cc(ccc1)S(O)(=O)=O)=C1C=CC(C=C1)=C(c1ccc(O)cc1S(O)(=O)=O)c1ccc(cc1)N(Cc1cc(ccc1)S(O)(=O)=O)CC

> <InChI Code>
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1

> <InChI Key>
VVJKKKDJADMKNM-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20704
  -INDIGO-02281413432D

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   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
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  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  4  0  0  0  0
 13  4  4  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 17 25  1  0  0  0  0
 14 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  2  0  0  0  0
 28 36  1  0  0  0  0
M  END
> <CERAPP_ID>
20704

> <CASRN>
23564-05-8

> <Name>
Thiophanate-methyl

> <Canonical>
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC

> <InChI Code>
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

> <InChI Key>
QGHREAKMXXNCOA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20709
  -INDIGO-02281413432D

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   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
20709

> <CASRN>
23593-75-1

> <Name>
Clotrimazole

> <Canonical>
Clc1ccccc1C(c1ccccc1)(c1ccccc1)[n]1c[n]cc1

> <InChI Code>
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

> <InChI Key>
VNFPBHJOKIVQEB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20729
  -INDIGO-02281413432D

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  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 40  1  0  0  0  0
  1 41  2  0  0  0  0
M  END
> <CERAPP_ID>
20729

> <CASRN>
23779-32-0

> <Name>
1-[3-(Triethoxysilyl)propyl]urea

> <Canonical>
CCO[Si](CCCNC(N)=O)(OCC)OCC

> <InChI Code>
InChI=1S/C10H24N2O4Si/c1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h4-9H2,1-3H3,(H3,11,12,13)

> <InChI Key>
LVNLBBGBASVLLI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16576
  -INDIGO-02281413432D

 22 26  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <CERAPP_ID>
16576

> <CASRN>
2385-85-5

> <Name>
Mirex

> <Canonical>
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C12Cl)C4(Cl)Cl

> <InChI Code>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

> <InChI Key>
GVYLCNUFSHDAAW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16578
  -INDIGO-02281413432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 26 15  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 15 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 12 33  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 35  1  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <CERAPP_ID>
16578

> <CASRN>
2386-87-0

> <Name>
3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate

> <Canonical>
O=C(OCC1CC2OC2CC1)C1CC2OC2CC1

> <InChI Code>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

> <InChI Key>
YXALYBMHAYZKAP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20744
  -INDIGO-02281413432D

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  2  3  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
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 21 12  4  0  0  0  0
 21 22  1  0  0  0  0
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 10 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
20744

> <CASRN>
23950-58-5

> <Name>
Propyzamide

> <Canonical>
CC(C)(C#C)NC(=O)c1cc(Cl)cc(Cl)c1

> <InChI Code>
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

> <InChI Key>
PHNUZKMIPFFYSO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16600
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
16600

> <CASRN>
2409-55-4

> <Name>
2-tert-Butyl-4-methylphenol

> <Canonical>
Cc1ccc(O)c(c1)C(C)(C)C

> <InChI Code>
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3

> <InChI Key>
IKEHOXWJQXIQAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20755
  -INDIGO-02281413432D

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  5 14  1  0  0  0  0
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 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 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
 23 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
 23 32  1  0  0  0  0
 22 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35  1  4  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <CERAPP_ID>
20755

> <CASRN>
24157-81-1

> <Name>
2,6-Diisopropylnaphthalene

> <Canonical>
CC(C)c1cc2ccc(cc2cc1)C(C)C

> <InChI Code>
InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3

> <InChI Key>
GWLLTEXUIOFAFE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16603
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  4  0  0  0  0
 17  2  4  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
 18 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
16603

> <CASRN>
2416-94-6

> <Name>
2,3,6-Trimethylphenol

> <Canonical>
Cc1ccc(C)c(O)c1C

> <InChI Code>
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

> <InChI Key>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16612
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 12  1  1  0  0  0  0
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 16 25  1  0  0  0  0
 25  1  1  0  0  0  0
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  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
16612

> <CASRN>
2425-06-1

> <Name>
Captafol

> <Canonical>
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl

> <InChI Code>
InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

> <InChI Key>
JHRWWRDRBPCWTF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16619
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16619

> <CASRN>
2426-08-6

> <Name>
Butyl glycidyl ether

> <Canonical>
CCCCOCC1CO1

> <InChI Code>
InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3

> <InChI Key>
YSUQLAYJZDEMOT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19874
  -INDIGO-02281413432D

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   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.9329    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  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
 22  1  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
19874

> <CASRN>
24307-26-4

> <Name>
Mepiquat chloride

> <Canonical>
C[N+]1(C)CCCCC1

> <InChI Code>
InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1

> <InChI Key>
NNCAWEWCFVZOGF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16630
  -INDIGO-02281413432D

 80 79  0  0  0  0  0  0  0  0999 V2000
   -6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3997    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5997    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4002    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4002    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8001    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9998   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7997   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9997   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8002   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8002   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.7997    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3998   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3998    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8002   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8002    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 10 37  2  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  0  0  0  0
 60 68  1  0  0  0  0
 60 69  1  0  0  0  0
 59 70  1  0  0  0  0
 59 71  1  0  0  0  0
 58 72  1  0  0  0  0
 58 73  1  0  0  0  0
 57 74  1  0  0  0  0
 57 75  1  0  0  0  0
 56 76  1  0  0  0  0
 56 77  1  0  0  0  0
 55 78  1  0  0  0  0
 55 79  1  0  0  0  0
  1 80  2  0  0  0  0
M  END
> <CERAPP_ID>
16630

> <CASRN>
2432-87-3

> <Name>
Dioctyl succinate

> <Canonical>
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC

> <InChI Code>
InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3

> <InChI Key>
MIMDHDXOBDPUQW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16658
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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   -5.7361    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2398    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9564    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -1.5096    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
  1 32  2  0  0  0  0
M  END
> <CERAPP_ID>
16658

> <CASRN>
2445-77-4

> <Name>
2-Methylbutyl isovalerate

> <Canonical>
CC(C)CC(=O)OCC(C)CC

> <InChI Code>
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3

> <InChI Key>
CYGPPWVXOWCHJB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16664
  -INDIGO-02281413432D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7666    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8895    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7279    0.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422   -1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281   -3.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -3.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -7.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -7.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -3.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1856    0.0000 H   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  2  0  0  0  0
  3  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  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27  2  1  0  0  0  0
 27 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
16664

> <CASRN>
2451-62-9

> <Name>
Triglycidyl isocyanurate

> <Canonical>
O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1

> <InChI Code>
InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2

> <InChI Key>
OUPZKGBUJRBPGC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20794
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 H   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
  2  4  1  0  0  0  0
  1  5  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 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
> <CERAPP_ID>
20794

> <CASRN>
24549-06-2

> <Name>
2-Ethyl-6-methylaniline

> <Canonical>
Cc1cccc(CC)c1N

> <InChI Code>
InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3

> <InChI Key>
JJVKJJNCIILLRP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20800
  -INDIGO-02281413432D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6002    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6002   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    2.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1220    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1812   -3.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58  1  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <CERAPP_ID>
20800

> <CASRN>
24602-86-6

> <Name>
Tridemorph

> <Canonical>
CCCCCCCCCCCCCN1CC(C)OC(C)C1

> <InChI Code>
InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

> <InChI Key>
YTOPFCCWCSOHFV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13830
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    4.7999   -1.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5714    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  4  4  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 28 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 23  4  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <CERAPP_ID>
13830

> <CASRN>
2465-27-2

> <Name>
Auramine hydrochloride

> <Canonical>
CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C

> <InChI Code>
InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3

> <InChI Key>
JPIYZTWMUGTEHX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20820
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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  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
  6  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  1 24  1  0  0  0  0
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  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
20820

> <CASRN>
24800-44-0

> <Name>
Tripropylene glycol

> <Canonical>
CC(COC(O)CC)OC(O)CC

> <InChI Code>
InChI=1S/C9H20O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7-11H,4-6H2,1-3H3

> <InChI Key>
SNAJJYBUNRAGEF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20825
  -INDIGO-02281413432D

 38 38  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <CERAPP_ID>
20825

> <CASRN>
24851-98-7

> <Name>
Methyl dihydrojasmonate

> <Canonical>
CCCCCC1C(CCC1=O)CC(=O)OC

> <InChI Code>
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3

> <InChI Key>
KVWWIYGFBYDJQC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25759
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25759

> <CASRN>
249296-43-3

> <Name>
CJ-013610

> <Canonical>
Cc1[n]cc[n]1-c1ccc(cc1)Sc1cc(ccc1)C1(CCOCC1)C(N)=O

> <InChI Code>
InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)

> <InChI Key>
VPTONMHDLLMOOV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.00246

> <Binding>
0.00246

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
6283.42642865314

> <Binding (AC50)>
6283.42642865314

$$$$
20842
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20842

> <CASRN>
25057-89-0

> <Name>
Bentazone

> <Canonical>
CC(C)N1C(=O)c2ccccc2NS1(=O)=O

> <InChI Code>
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

> <InChI Key>
ZOMSMJKLGFBRBS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15780
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15780

> <CASRN>
25155-30-0

> <Name>
Sodium dodecylbenzenesulfonate

> <Canonical>
CCCCCCCCCC(CC)c1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)

> <InChI Key>
QJRVOJKLQNSNDB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20881
  -INDIGO-02281413432D

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  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
20881

> <CASRN>
25168-05-2

> <Name>
Chlorotoluene

> <Canonical>
Cc1cc(Cl)ccc1

> <InChI Code>
InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

> <InChI Key>
OSOUNOBYRMOXQQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20898
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5425   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3856    0.0000 H   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
  3  6  1  0  0  0  0
  6  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
20898

> <CASRN>
25265-71-8

> <Name>
Dipropylene glycol

> <Canonical>
CCC(O)OC(O)CC

> <InChI Code>
InChI=1S/C6H14O3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

> <InChI Key>
QYSXYAURTRCDJU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16728
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.5427   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3139   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 11 14  2  0  0  0  0
  1 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  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 15 31  2  0  0  0  0
M  END
> <CERAPP_ID>
16728

> <CASRN>
2528-16-7

> <Name>
Monobenzyl phthalate

> <Canonical>
OC(=O)c1ccccc1C(=O)OCc1ccccc1

> <InChI Code>
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

> <InChI Key>
XIKIUQUXDNHBFR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25961
  -INDIGO-02281413432D

 51 54  0  0  0  0  0  0  0  0999 V2000
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   10.0322   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4235   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
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 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 26  4  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 17  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 12 50  4  0  0  0  0
 50  1  4  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <CERAPP_ID>
25961

> <CASRN>
253450-09-8

> <Name>
Besonprodil

> <Canonical>
O=C1Nc2ccc(cc2O1)S(=O)CCN1CCC(Cc2ccc(F)cc2)CC1

> <InChI Code>
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)

> <InChI Key>
FCBQJNCAKZSIAH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20931
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
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   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7271   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <CERAPP_ID>
20931

> <CASRN>
25360-10-5

> <Name>
tert-Nonanethiol

> <Canonical>
CCCCCCC(C)(C)S

> <InChI Code>
InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3

> <InChI Key>
MPBLPZLNKKGCGP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20955
  -INDIGO-02281413432D

 65 64  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 30 33  1  0  0  0  0
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 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 26 40  1  0  0  0  0
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 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
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 23 46  1  0  0  0  0
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 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
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 18 55  1  0  0  0  0
 17 56  1  0  0  0  0
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 13 64  2  0  0  0  0
  1 65  1  0  0  0  0
M  END
> <CERAPP_ID>
20955

> <CASRN>
25496-72-4

> <Name>
Glyceryl monooleate

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO

> <InChI Code>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

> <InChI Key>
UPWGQKDVAURUGE-KTKRTIGZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20956
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
20956

> <CASRN>
25498-49-1

> <Name>
Tripropylene glycol monomethyl ether

> <Canonical>
COC(C)COC(C)COC(C)CO

> <InChI Code>
InChI=1S/C10H22O4/c1-8(5-11)13-7-10(3)14-6-9(2)12-4/h8-11H,5-7H2,1-4H3

> <InChI Key>
WAEVWDZKMBQDEJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16751
  -INDIGO-02281413432D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   -4.4257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.0285    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 19  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
 21 23  1  0  0  0  0
 21 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 20  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <CERAPP_ID>
16751

> <CASRN>
2550-40-5

> <Name>
Dicyclohexyl disulfide

> <Canonical>
C1CCCCC1SSC1CCCCC1

> <InChI Code>
InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2

> <InChI Key>
ODHAQPXNQDBHSH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20964
  -INDIGO-02281413432D

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  1 34  1  0  0  0  0
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 40 41  1  0  0  0  0
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 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 42 51  1  0  0  0  0
 41 52  1  0  0  0  0
 41 53  1  0  0  0  0
 40 54  1  0  0  0  0
 40 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
 38 58  1  0  0  0  0
 38 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
  1 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  4  0  0  0  0
 68 69  1  0  0  0  0
 68 70  4  0  0  0  0
 70 71  1  0  0  0  0
 70 72  4  0  0  0  0
 72 73  1  0  0  0  0
 72 74  4  0  0  0  0
 74 75  1  0  0  0  0
 74 76  4  0  0  0  0
 76 67  4  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <CERAPP_ID>
20964

> <CASRN>
25550-98-5

> <Name>
Diisodecylphenyl phosphite

> <Canonical>
CC(C)CCCCCCCOP(Oc1ccccc1)OCCCCCCCC(C)C

> <InChI Code>
InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-27-30(29-26-20-14-11-15-21-26)28-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

> <InChI Key>
SXXILWLQSQDLDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20796
  -INDIGO-02281413432D

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  1 33  2  0  0  0  0
M  END
> <CERAPP_ID>
20796

> <CASRN>
25606-41-1

> <Name>
Propamocarb hydrochloride

> <Canonical>
CCCOC(=O)NCCCN(C)C

> <InChI Code>
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)

> <InChI Key>
WZZLDXDUQPOXNW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20978
  -INDIGO-02281413432D

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 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  5  4  0  0  0  0
 18 12  4  0  0  0  0
 15 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 13 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
20978

> <CASRN>
25638-17-9

> <Name>
Butylnaphthalenesulfonic acid sodium salt

> <Canonical>
CCCCc1cc2c(cccc2cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C14H16O3S/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10-11)18(15,16)17/h4,6-10H,2-3,5H2,1H3,(H,15,16,17)

> <InChI Key>
FHPXUJKXLCUVKJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20994
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
20994

> <CASRN>
25812-30-0

> <Name>
Gemfibrozil

> <Canonical>
Cc1cc(OCCCC(C)(C)C(O)=O)c(C)cc1

> <InChI Code>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

> <InChI Key>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16773
  -INDIGO-02281413432D

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 17  5  4  0  0  0  0
M  END
> <CERAPP_ID>
16773

> <CASRN>
2593-15-9

> <Name>
Etridiazole

> <Canonical>
CCOc1[n]c([n][s]1)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3

> <InChI Key>
KQTVWCSONPJJPE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21012
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21012

> <CASRN>
25956-17-6

> <Name>
Allura Red C.I.16035

> <Canonical>
Cc1cc(N=Nc2c3ccc(cc3ccc2O)S(O)(=O)=O)c(cc1S(O)(=O)=O)OC

> <InChI Code>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <InChI Key>
UQWIHFJXDRNUDP-FMQUCBEESA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
21021
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21021

> <CASRN>
26002-80-2

> <Name>
Sumithrin

> <Canonical>
CC(C)=CC1C(C(=O)OCc2cccc(c2)Oc2ccccc2)C1(C)C

> <InChI Code>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <InChI Key>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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0

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> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
21026
  -INDIGO-02281413432D

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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  2 29  2  0  0  0  0
  1 30  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 42 53  1  0  0  0  0
 42 54  1  0  0  0  0
 34 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 31 58  2  0  0  0  0
 30 59  4  0  0  0  0
 59 60  1  0  0  0  0
 59 61  4  0  0  0  0
 61 62  1  0  0  0  0
 61 63  4  0  0  0  0
 63 64  1  0  0  0  0
 63 65  4  0  0  0  0
 65  1  4  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <CERAPP_ID>
21026

> <CASRN>
26040-51-7

> <Name>
Bis(2-ethylhexyl) tetrabromophthalate

> <Canonical>
CCCCC(COC(=O)c1c(c(Br)c(Br)c(Br)c1Br)C(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3

> <InChI Key>
UUEDINPOVKWVAZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16790
  -INDIGO-02281413432D

 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.0001    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.7712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7998   -2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8002   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2001   -2.7712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8002   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2001   -4.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2001   -1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8002   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2002   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3999   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    5.5426    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  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  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  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
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  2  0  0  0  0
 22 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 17  4  0  0  0  0
 30 31  1  0  0  0  0
 14 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34  9  4  0  0  0  0
 34 35  1  0  0  0  0
  6 36  4  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  4  0  0  0  0
 39 40  4  0  0  0  0
 40 41  4  0  0  0  0
 41 42  4  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48 49  1  0  0  0  0
 48 50  4  0  0  0  0
 50 51  1  0  0  0  0
 50 52  4  0  0  0  0
 52 53  1  0  0  0  0
 52 54  4  0  0  0  0
 54 45  4  0  0  0  0
 54 55  1  0  0  0  0
 44 56  2  0  0  0  0
 43 57  1  0  0  0  0
 42 58  4  0  0  0  0
 58 59  4  0  0  0  0
 59 39  4  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 41 62  1  0  0  0  0
 40 63  4  0  0  0  0
 63  5  4  0  0  0  0
 63 64  1  0  0  0  0
  1 65  1  0  0  0  0
M  END
> <CERAPP_ID>
16790

> <CASRN>
2610-11-9

> <Name>
C.I. Direct Red 81 disodium salt

> <Canonical>
Oc1c(N=Nc2ccc(cc2)N=Nc2ccc(cc2)S(O)(=O)=O)c(cc2cc(ccc12)NC(=O)c1ccccc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)

> <InChI Key>
IGXZMQCLUNTWCC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21049
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -2.1236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 S   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
> <CERAPP_ID>
21049

> <CASRN>
26172-55-4

> <Name>
5-Chloro-2-methyl-3(2H)-isothiazolone

> <Canonical>
CN1SC(Cl)=CC1=O

> <InChI Code>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <InChI Key>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25969
  -INDIGO-02281413432D

 68 70  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    4.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -4.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -5.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3550   -2.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -3.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
25969

> <CASRN>
261947-38-0

> <Name>
CP-532623

> <Canonical>
CC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1CC(CC)N(C(=O)OC(C)C)c2ccc(cc21)C(F)(F)F

> <InChI Code>
InChI=1S/C27H27F9N2O3/c1-5-20-12-23(21-11-17(25(28,29)30)6-7-22(21)38(20)24(40)41-14(2)3)37(15(4)39)13-16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h6-11,14,20,23H,5,12-13H2,1-4H3

> <InChI Key>
TUPKOWFPVAXQFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21054
  -INDIGO-02281413432D

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 16 37  1  0  0  0  0
M  END
> <CERAPP_ID>
21054

> <CASRN>
26225-79-6

> <Name>
Ethofumesate

> <Canonical>
CCOC1Oc2ccc(cc2C1(C)C)OS(C)(=O)=O

> <InChI Code>
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

> <InChI Key>
IRCMYGHHKLLGHV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16814
  -INDIGO-02281413432D

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    0.6186    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
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 25 29  1  0  0  0  0
M  END
> <CERAPP_ID>
16814

> <CASRN>
2627-95-4

> <Name>
1,3-Divinyl-1,1,3,3-tetramethyl disiloxane

> <Canonical>
C[Si](C)(C=C)O[Si](C)(C)C=C

> <InChI Code>
InChI=1S/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3

> <InChI Key>
BITPLIXHRASDQB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16819
  -INDIGO-02281413432D

 15 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10  4  4  0  0  0  0
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 11  1  1  0  0  0  0
  7 12  1  0  0  0  0
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  5 14  1  0  0  0  0
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M  END
> <CERAPP_ID>
16819

> <CASRN>
2634-33-5

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

> <Canonical>
O=C1NSc2ccccc21

> <InChI Code>
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <InChI Key>
DMSMPAJRVJJAGA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25972
  -INDIGO-02281413432D

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.0660   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -1.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1080   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6838   -2.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2309   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2026   -5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6268   -4.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7498   -6.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7211   -7.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3255   -6.8141    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  -15.3538   -5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9296   -5.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6639    1.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8892    0.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3575    0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8302   -3.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0797   -0.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7322   -3.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -4.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755   -7.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -6.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -6.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6132   -5.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -4.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -5.4583    0.0000 H   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  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 13  4  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 11 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
 11 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
  8 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  4  0  0  0  0
 38  5  4  0  0  0  0
 38 39  1  0  0  0  0
  4 40  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 41 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <CERAPP_ID>
25972

> <CASRN>
263553-33-9

> <Name>
GW473178E methyl benzene sulphonic acid

> <Canonical>
Cc1cc(cc(c1)OCC(C)Nc1cc[n]cc1)C(=O)N(CC)C(C)C

> <InChI Code>
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)

> <InChI Key>
JMPSZYHYDMQFEO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13881
  -INDIGO-02281413432D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286   -4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.3857    0.0000 O   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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  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
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 26 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
  1 37  2  0  0  0  0
M  END
> <CERAPP_ID>
13881

> <CASRN>
26402-26-6

> <Name>
Glyceryl monooctanoate

> <Canonical>
CCCCCCCC(=O)OCC(O)CO

> <InChI Code>
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

> <InChI Key>
GHBFNMLVSPCDGN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20913
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.2144    0.0000 O   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
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 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
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
20913

> <CASRN>
26447-10-9

> <Name>
Ammonium xylene sulfonate

> <Canonical>
Cc1cccc(c1C)S(O)(=O)=O

> <InChI Code>
InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <InChI Key>
ZZXDRXVIRVJQBT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25975
  -INDIGO-02281413432D

 85 89  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140   -2.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2397   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7433   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0211   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0211   -3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5246   -2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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CN(C)C(=O)NC1(CCN(CCCC2(CN(CCC2)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1)c1ccccc1

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XWPBINGFFFZAOZ-UHFFFAOYSA-N

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21094
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> <CERAPP_ID>
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> <CASRN>
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> <Name>
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> <Canonical>
CCCCCCCCN1SC=CC1=O

> <InChI Code>
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> <InChI Key>
JPMIIZHYYWMHDT-UHFFFAOYSA-N

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100000.0

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100000.0

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100000.0

$$$$
21117
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   -3.6256   -2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.5756    0.0000 H   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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 11  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
M  END
> <CERAPP_ID>
21117

> <CASRN>
26644-46-2

> <Name>
Triforine

> <Canonical>
O=CNC(N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)

> <InChI Key>
RROQIUMZODEXOR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16851
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <CERAPP_ID>
16851

> <CASRN>
2675-77-6

> <Name>
Chloroneb

> <Canonical>
COc1cc(Cl)c(cc1Cl)OC

> <InChI Code>
InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

> <InChI Key>
PFIADAMVCJPXSF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16857
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   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
  2  4  1  0  0  0  0
  1  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
16857

> <CASRN>
2687-25-4

> <Name>
2,3-Diaminotoluene

> <Canonical>
Cc1cccc(N)c1N

> <InChI Code>
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3

> <InChI Key>
AXNUJYHFQHQZBE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16859
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9562    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1385    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7298    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    1.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6702    0.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807    2.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3058   -0.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713    2.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8706    2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8473    0.0000 O   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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36  1  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <CERAPP_ID>
16859

> <CASRN>
2687-94-7

> <Name>
N-Octyl-2-pyrrolidone

> <Canonical>
CCCCCCCCN1CCCC1=O

> <InChI Code>
InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

> <InChI Key>
WPPOGHDFAVQKLN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16860
  -INDIGO-02281413432D

 49 49  0  0  0  0  0  0  0  0999 V2000
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   12.7297    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5 32  1  0  0  0  0
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 39 40  1  0  0  0  0
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 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48  1  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <CERAPP_ID>
16860

> <CASRN>
2687-96-9

> <Name>
N-Lauryl-2-pyrrolidone

> <Canonical>
CCCCCCCCCCCCN1CCCC1=O

> <InChI Code>
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3

> <InChI Key>
NJPQAIBZIHNJDO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21153
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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   -1.2257   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 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
  5 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 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
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <CERAPP_ID>
21153

> <CASRN>
26896-20-8

> <Name>
Neodecanoic acid

> <Canonical>
CCC(C)(CCC(C)C)C(O)=O

> <InChI Code>
InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)

> <InChI Key>
PKJSRUTWBDIWAR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16866
  -INDIGO-02281413432D

 42 42  0  0  0  0  0  0  0  0999 V2000
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   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    6.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7712   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1570   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  2  0  0  0  0
  1 13  4  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
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 14 24  2  0  0  0  0
 13 25  4  0  0  0  0
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 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 28 38  2  0  0  0  0
 27 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41  1  4  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <CERAPP_ID>
16866

> <CASRN>
2694-54-4

> <Name>
Triprop-2-en-1-yl benzene-1,2,4-tricarboxylate

> <Canonical>
C=CCOC(=O)c1ccc(cc1C(=O)OCC=C)C(=O)OCC=C

> <InChI Code>
InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2

> <InChI Key>
GRPURDFRFHUDSP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16868
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.4000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  2  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
16868

> <CASRN>
2696-84-6

> <Name>
4-Propylaniline

> <Canonical>
CCCc1ccc(N)cc1

> <InChI Code>
InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3

> <InChI Key>
OAPDPORYXWQVJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21173
  -INDIGO-02281413432D

 72 71  0  0  0  0  0  0  0  0999 V2000
    9.5999    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
21173

> <CASRN>
27090-63-7

> <Name>
N,N,N',N'-Tetrabutyl-1,6-hexanediamine

> <Canonical>
CCCCN(CCCC)CCCCCCN(CCCC)CCCC

> <InChI Code>
InChI=1S/C22H48N2/c1-5-9-17-23(18-10-6-2)21-15-13-14-16-22-24(19-11-7-3)20-12-8-4/h5-22H2,1-4H3

> <InChI Key>
UPPIBFVZIFKMFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
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> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13349
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13349

> <CASRN>
271-89-6

> <Name>
Benzofuran

> <Canonical>
c1cccc2occc21

> <InChI Code>
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

> <InChI Key>
IANQTJSKSUMEQM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21180
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M  END
> <CERAPP_ID>
21180

> <CASRN>
27178-16-1

> <Name>
Diisodecyl hexanedioate

> <Canonical>
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C

> <InChI Code>
InChI=1S/C26H50O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3

> <InChI Key>
YKGYQYOQRGPFTO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21209
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
21209

> <CASRN>
27314-13-2

> <Name>
Norflurazon

> <Canonical>
CN=C1C=NN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F

> <InChI Code>
InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,10H,1H3/b17-9+

> <InChI Key>
LXZVTHMPPAYLTH-RQZCQDPDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21213
  -INDIGO-02281413432D

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 36 37  1  0  0  0  0
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 56  5  4  0  0  0  0
 56 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END
> <CERAPP_ID>
21213

> <CASRN>
27344-41-8

> <Name>
Disodium 4,4'-bis(2-sulfostyryl)biphenyl

> <Canonical>
OS(=O)(=O)c1ccccc1C=Cc1ccc(cc1)-c1ccc(cc1)C=Cc1ccccc1S(O)(=O)=O

> <InChI Code>
InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13+,20-14+

> <InChI Key>
SQAKQVFOMMLRPR-IWGRKNQJSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16895
  -INDIGO-02281413432D

 37 38  0  0  0  0  0  0  0  0999 V2000
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  9 17  2  0  0  0  0
  7 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
> <CERAPP_ID>
16895

> <CASRN>
2756-56-1

> <Name>
Isobornyl propanoate

> <Canonical>
CC1(C)C2CC(OC(=O)CC)C1(C)CC2

> <InChI Code>
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

> <InChI Key>
FAFMZORPAAGQFV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16901
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16901

> <CASRN>
2761-24-2

> <Name>
Triethoxypentylsilane

> <Canonical>
CCCCC[Si](OCC)(OCC)OCC

> <InChI Code>
InChI=1S/C11H26O3Si/c1-5-9-10-11-15(12-6-2,13-7-3)14-8-4/h5-11H2,1-4H3

> <InChI Key>
FHVAUDREWWXPRW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16908
  -INDIGO-02281413432D

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 29  1  4  0  0  0  0
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  1 50  1  0  0  0  0
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M  END
> <CERAPP_ID>
16908

> <CASRN>
2772-45-4

> <Name>
2,4-Bis(1-methyl-1-phenylethyl)phenol

> <Canonical>
CC(C)(c1cc(c(O)cc1)C(C)(C)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3

> <InChI Key>
FMUYQRFTLHAARI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16919
  -INDIGO-02281413432D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16919

> <CASRN>
2783-94-0

> <Name>
FD&C Yellow 6

> <Canonical>
Oc1ccc2cc(ccc2c1N=Nc1ccc(cc1)S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

> <InChI Key>
KEYWXKLGZZGHMT-ISLYRVAYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16927
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16927

> <CASRN>
2807-30-9

> <Name>
2-Propoxyethanol

> <Canonical>
CCCOCCO

> <InChI Code>
InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3

> <InChI Key>
YEYKMVJDLWJFOA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21279
  -INDIGO-02281413432D

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 26  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
21279

> <CASRN>
28159-98-0

> <Name>
Cybutryne

> <Canonical>
CSc1[n]c(NC2CC2)[n]c(NC(C)(C)C)[n]1

> <InChI Code>
InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

> <InChI Key>
HDHLIWCXDDZUFH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21284
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
21284

> <CASRN>
28249-77-6

> <Name>
Thiobencarb

> <Canonical>
CCN(CC)C(=O)SCc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

> <InChI Key>
QHTQREMOGMZHJV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16941
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
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 14 15  1  0  0  0  0
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  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
16941

> <CASRN>
2835-95-2

> <Name>
5-Amino-2-methylphenol

> <Canonical>
Cc1ccc(N)cc1O

> <InChI Code>
InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3

> <InChI Key>
DBFYESDCPWWCHN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25981
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25981

> <CASRN>
283594-90-1

> <Name>
Spiromesifen

> <Canonical>
CC(C)(C)CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC21CCCC2

> <InChI Code>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

> <InChI Key>
GOLXNESZZPUPJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21322
  -INDIGO-02281413432D

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 72 73  1  0  0  0  0
  1 74  1  0  0  0  0
M  END
> <CERAPP_ID>
21322

> <CASRN>
28631-66-5

> <Name>
C.I. Acid Blue 22

> <Canonical>
Cc1cc(ccc1N)C(c1ccc(cc1)Nc1ccc(cc1)S(O)(=O)=O)=C1C=CC(C=C1)=Nc1ccc(cc1S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C32H27N3O9S3/c1-20-18-23(6-16-29(20)33)32(21-2-7-24(8-3-21)34-25-11-13-27(14-12-25)45(36,37)38)22-4-9-26(10-5-22)35-30-17-15-28(46(39,40)41)19-31(30)47(42,43)44/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-22-,35-26+

> <InChI Key>
YYFKIDWHGHKVRF-XZYSUXKZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16956
  -INDIGO-02281413432D

 72 75  0  0  0  0  0  0  0  0999 V2000
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   -1.0943    3.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7999   -2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6002   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6143   -4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8002   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 11  4  0  0  0  0
 27 28  1  0  0  0  0
  8 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
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 33  5  4  0  0  0  0
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 35 36  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 49 58  4  0  0  0  0
 58 59  1  0  0  0  0
 58 60  4  0  0  0  0
 60 44  4  0  0  0  0
 60 61  1  0  0  0  0
 41 62  4  0  0  0  0
 62 63  1  0  0  0  0
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 64 36  4  0  0  0  0
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 66 67  1  0  0  0  0
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 65 69  2  0  0  0  0
 35 70  1  0  0  0  0
 34 71  1  0  0  0  0
  1 72  1  0  0  0  0
M  END
> <CERAPP_ID>
16956

> <CASRN>
2870-32-8

> <Name>
Chrysophenine

> <Canonical>
CCOc1ccc(cc1)N=Nc1cc(c(cc1)C=Cc1ccc(cc1S(O)(=O)=O)N=Nc1ccc(cc1)OCC)S(O)(=O)=O

> <InChI Code>
InChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5+,33-31?,34-32?

> <InChI Key>
AVERNFJXXRIVQN-XSDYUOFFSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13356
  -INDIGO-02281413432D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0530    2.3650    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.2420    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.1672    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 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.0706   -1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  1  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <CERAPP_ID>
13356

> <CASRN>
288-32-4

> <Name>
Imidazole

> <Canonical>
c1[nH]cc[n]1

> <InChI Code>
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

> <InChI Key>
RAXXELZNTBOGNW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13357
  -INDIGO-02281413432D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.3326   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -2.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.7323    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.5746   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.4617    0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  1  4  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <CERAPP_ID>
13357

> <CASRN>
288-88-0

> <Name>
1H-1,2,4-Triazole

> <Canonical>
c1[nH][n]c[n]1

> <InChI Code>
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

> <InChI Key>
NSPMIYGKQJPBQR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25988
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
25988

> <CASRN>
289716-94-5

> <Name>
CP-607366

> <Canonical>
CNCc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3

> <InChI Key>
FQEBOQLYHASAOY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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100000.0

> <Binding (AC50)>
100000.0

$$$$
25991
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25991

> <CASRN>
290352-28-2

> <Name>
CP-634384

> <Canonical>
Cc1cc(cc(C)c1Oc1ccc(O)c2CCCc21)NC(=O)C(O)=O

> <InChI Code>
InChI=1S/C19H19NO5/c1-10-8-12(20-18(22)19(23)24)9-11(2)17(10)25-16-7-6-15(21)13-4-3-5-14(13)16/h6-9,21H,3-5H2,1-2H3,(H,20,22)(H,23,24)

> <InChI Key>
CEYPDXWCYTVSDN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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100000.0

$$$$
21375
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21375

> <CASRN>
29122-68-7

> <Name>
Atenolol

> <Canonical>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <InChI Code>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

> <InChI Key>
METKIMKYRPQLGS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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100000.0

> <Binding (AC50)>
100000.0

$$$$
25992
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25992

> <CASRN>
291305-06-1

> <Name>
UK-373911

> <Canonical>
CNC1CCC(c2ccc(cc21)S(N)(=O)=O)c1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)

> <InChI Key>
HGBGXSPIBLZGHS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
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> <Agonist_Class>
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> <Agonist (AC50)>
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100000.0

> <Binding (AC50)>
100000.0

$$$$
16976
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16976

> <CASRN>
2917-73-9

> <Name>
Dibutyl nonanedioate

> <Canonical>
CCCCOC(=O)CCCCCCCC(=O)OCCCC

> <InChI Code>
InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3

> <InChI Key>
RISLXYINQFKFRL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16982
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
16982

> <CASRN>
2921-88-2

> <Name>
Chlorpyrifos

> <Canonical>
CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC

> <InChI Code>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <InChI Key>
SBPBAQFWLVIOKP-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
16985
  -INDIGO-02281413432D

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   -4.7426   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.7999    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
    1.2256   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  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
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <CERAPP_ID>
16985

> <CASRN>
2934-05-6

> <Name>
2,4-Diisopropylphenol

> <Canonical>
CC(C)c1cc(ccc1O)C(C)C

> <InChI Code>
InChI=1S/C12H18O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9,13H,1-4H3

> <InChI Key>
KEUMBYCOWGLRBQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21388
  -INDIGO-02281413432D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.7183    2.3650    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.3856    0.8000    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
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.0706    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -5.5254    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    2.5323    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  2  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  1  4  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <CERAPP_ID>
21388

> <CASRN>
29385-43-1

> <Name>
Tolyltriazole

> <Canonical>
Cc1cccc2[nH][n][n]c21

> <InChI Code>
InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

> <InChI Key>
CMGDVUCDZOBDNL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21389
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.1569    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8001    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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5856    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <CERAPP_ID>
21389

> <CASRN>
29387-86-8

> <Name>
Propylene glycol monobutyl ether

> <Canonical>
CCCCOC(O)CC

> <InChI Code>
InChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3

> <InChI Key>
IDQBJILTOGBZCR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13593
  -INDIGO-02281413432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 O   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
    0.0000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  1  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <CERAPP_ID>
13593

> <CASRN>
29420-49-3

> <Name>
Potassium nonafluoro-1-butanesulfonate

> <Canonical>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

> <InChI Key>
JGTNAGYHADQMCM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16992
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0001    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054   -2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1812   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527   -3.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6340   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7520   -3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1762   -3.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -0.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1564    0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -2.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    1.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    4.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    5.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    4.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.0144    0.0000 H   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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 29 32  1  0  0  0  0
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  1 35  1  0  0  0  0
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 44 50  1  0  0  0  0
M  END
> <CERAPP_ID>
16992

> <CASRN>
2943-75-1

> <Name>
Triethoxyoctylsilane

> <Canonical>
CCCCCCCC[Si](OCC)(OCC)OCC

> <InChI Code>
InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3

> <InChI Key>
MSRJTTSHWYDFIU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21402
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  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
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 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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  6 23  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <CERAPP_ID>
21402

> <CASRN>
29590-42-9

> <Name>
Isooctyl acrylate

> <Canonical>
CC(C)CCCCCOC(=O)C=C

> <InChI Code>
InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3

> <InChI Key>
DXPPIEDUBFUSEZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13364
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 14  4  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <CERAPP_ID>
13364

> <CASRN>
298-00-0

> <Name>
Methyl parathion

> <Canonical>
COP(=S)(Oc1ccc(cc1)[N+]([O-])=O)OC

> <InChI Code>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

> <InChI Key>
RLBIQVVOMOPOHC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13367
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
13367

> <CASRN>
298-04-4

> <Name>
Disulfoton

> <Canonical>
CCSCCSP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

> <InChI Key>
DOFZAZXDOSGAJZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13369
  -INDIGO-02281413432D

 56 55  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13369

> <CASRN>
298-07-7

> <Name>
Bis(2-ethylhexyl) phosphate

> <Canonical>
CCCCC(COP(O)(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)

> <InChI Key>
SEGLCEQVOFDUPX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13373
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13373

> <CASRN>
298-46-4

> <Name>
Carbamazepine

> <Canonical>
NC(=O)N1c2ccccc2C=Cc2ccccc12

> <InChI Code>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <InChI Key>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25997
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
25997

> <CASRN>
298198-52-4

> <Name>
SSR180711

> <Canonical>
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2

> <InChI Code>
InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2

> <InChI Key>
RXLOZRCLQMJJLC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21421
  -INDIGO-02281413432D

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   18.8257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6258   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6258    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4258   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4258    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.0285    0.0000 H   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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <CERAPP_ID>
21421

> <CASRN>
29836-26-8

> <Name>
Octyl beta-D-glucopyranoside

> <Canonical>
CCCCCCCCOC1OC(CO)C(O)C(O)C1O

> <InChI Code>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3

> <InChI Key>
HEGSGKPQLMEBJL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17006
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    4.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    3.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  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
  1 12  1  0  0  0  0
 12 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
  1 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
17006

> <CASRN>
2996-92-1

> <Name>
Trimethoxyphenylsilane

> <Canonical>
CO[Si](OC)(OC)c1ccccc1

> <InChI Code>
InChI=1S/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3

> <InChI Key>
ZNOCGWVLWPVKAO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13393
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3857    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.3857    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
13393

> <CASRN>
300-76-5

> <Name>
Naled

> <Canonical>
COP(=O)(OC(Br)C(Cl)(Cl)Br)OC

> <InChI Code>
InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

> <InChI Key>
BUYMVQAILCEWRR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17025
  -INDIGO-02281413432D

 46 45  0  0  0  0  0  0  0  0999 V2000
   12.8000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    2.7713    0.0000 H   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  4  2  0  0  0  0
  2  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
 16 17  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <CERAPP_ID>
17025

> <CASRN>
3026-63-9

> <Name>
Sodium tridecyl sulfate

> <Canonical>
CCCCCCCCCCCCCOS(O)(=O)=O

> <InChI Code>
InChI=1S/C13H28O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H,14,15,16)

> <InChI Key>
QTUIJRIDZOSXHJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17034
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2257    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7292    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.7814    0.0000 H   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  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  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  CHG  1   1   1
M  END
> <CERAPP_ID>
17034

> <CASRN>
3033-77-0

> <Name>
N,N,N-Trimethyl(oxiran-2-yl)methanaminium chloride

> <Canonical>
C[N+](C)(C)CC1CO1

> <InChI Code>
InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1

> <InChI Key>
LRQFRDLKOBFOSG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16882
  -INDIGO-02281413432D

 56 55  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  1  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
 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 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
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END
> <CERAPP_ID>
16882

> <CASRN>
30399-84-9

> <Name>
Isooctadecanoic acid

> <Canonical>
CC(C)CCCCCCCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

> <InChI Key>
XDOFQFKRPWOURC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21479
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21  9  1  0  0  0  0
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  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
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 25  4  1  0  0  0  0
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 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
  4 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
21479

> <CASRN>
30516-87-1

> <Name>
AZT; Zidovudine

> <Canonical>
CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O

> <InChI Code>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,11,16H,2,4H2,1H3/p+1

> <InChI Key>
GRNUVTSRBRIYIO-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17048
  -INDIGO-02281413432D

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   -4.7757   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -0.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -1.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -3.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -3.0491    0.0000 O   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
  3  5  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14  2  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27  1  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <CERAPP_ID>
17048

> <CASRN>
3056-17-5

> <Name>
Stavudine

> <Canonical>
CC1=CN(C2C=CC(CO)O2)C(=O)NC1=O

> <InChI Code>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)

> <InChI Key>
XNKLLVCARDGLGL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21483
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -3.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  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
  1 12  2  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <CERAPP_ID>
21483

> <CASRN>
30560-19-1

> <Name>
Acephate

> <Canonical>
COP(=O)(NC(C)=O)SC

> <InChI Code>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)

> <InChI Key>
YASYVMFAVPKPKE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13444
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 F   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
    0.0000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 F   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <CERAPP_ID>
13444

> <CASRN>
307-24-4

> <Name>
Perfluorohexanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

> <InChI Key>
PXUULQAPEKKVAH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12742
  -INDIGO-02281413432D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.7322    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    3.5151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.0731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -1.3887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.2420    0.0000 Cl  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
   -1.5650   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8594    1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    3.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.9793    0.0000 Cl  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
  3  4  1  0  0  0  0
  3  5  2  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  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20  9  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24  1  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <CERAPP_ID>
12742

> <CASRN>
309-00-2

> <Name>
Aldrin

> <Canonical>
ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl

> <InChI Code>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

> <InChI Key>
QBYJBZPUGVGKQQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13451
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
    7.2000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 H   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
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 11 28  2  0  0  0  0
  9 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31  4  4  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <CERAPP_ID>
13451

> <CASRN>
311-45-5

> <Name>
Paraoxon

> <Canonical>
CCOP(=O)(Oc1ccc(cc1)[N+]([O-])=O)OCC

> <InChI Code>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <InChI Key>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21518
  -INDIGO-02281413432D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.2841   -1.9909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124   -0.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  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
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 26 35  1  0  0  0  0
 24 36  2  0  0  0  0
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M  END
> <CERAPP_ID>
21518

> <CASRN>
31218-83-4

> <Name>
Propetamphos

> <Canonical>
CC(=CC(=O)OC(C)C)OP(=S)(NCC)OC

> <InChI Code>
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

> <InChI Key>
BZNDWPRGXNILMS-VQHVLOKHSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26007
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26007

> <CASRN>
313994-79-5

> <Name>
MK-578

> <Canonical>
CN(C(C(C)C)C(O)=O)C1CC(C(CN2CCC(CC2)c2cc(Cc3ccccc3)[n][n]2CC)C1)c1cccc(F)c1

> <InChI Code>
InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)

> <InChI Key>
ZTENZJJCFACIAK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13461
  -INDIGO-02281413432D

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    0.2778   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -2.9613    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1999   -1.3857    0.0000 H   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  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 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
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23  1  2  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
> <CERAPP_ID>
13461

> <CASRN>
314-40-9

> <Name>
Bromacil

> <Canonical>
CC1=NC(=O)N(C(C)CC)C(=O)C1Br

> <InChI Code>
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5,7H,4H2,1-3H3

> <InChI Key>
OSOBMCTWSONQHC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17110
  -INDIGO-02281413432D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
  6 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34  1  4  0  0  0  0
 34 35  1  0  0  0  0
 35 36  4  0  0  0  0
 36 37  4  0  0  0  0
 37 38  4  0  0  0  0
 38 39  4  0  0  0  0
 39 40  4  0  0  0  0
 40 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 37  4  0  0  0  0
 43 44  4  0  0  0  0
 44 35  4  0  0  0  0
 40 45  1  0  0  0  0
 39 46  1  0  0  0  0
 38 47  1  0  0  0  0
  1 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <CERAPP_ID>
17110

> <CASRN>
3147-75-9

> <Name>
Octrizole

> <Canonical>
CC(C)(C)CC(C)(C)c1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1

> <InChI Code>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

> <InChI Key>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21540
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   -1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15  4  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  5 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
21540

> <CASRN>
31519-22-9

> <Name>
1,4-Dihydroxy-2-naphthoic acid

> <Canonical>
Oc1cc(C(O)=O)c(O)c2ccccc12

> <InChI Code>
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

> <InChI Key>
VOJUXHHACRXLTD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17133
  -INDIGO-02281413432D

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  9 10  1  0  0  0  0
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M  END
> <CERAPP_ID>
17133

> <CASRN>
3194-55-6

> <Name>
1,2,5,6,9,10-Hexabromocyclododecane

> <Canonical>
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br

> <InChI Code>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2

> <InChI Key>
DEIGXXQKDWULML-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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0

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100000.0

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100000.0

$$$$
21624
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21624

> <CASRN>
32809-16-8

> <Name>
Procymidone

> <Canonical>
CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O

> <InChI Code>
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

> <InChI Key>
QXJKBPAVAHBARF-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
17183
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17183

> <CASRN>
3296-90-0

> <Name>
2,2-Bis(bromomethyl)-1,3-propanediol

> <Canonical>
OCC(CBr)(CBr)CO

> <InChI Code>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

> <InChI Key>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13502
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13502

> <CASRN>
330-54-1

> <Name>
Diuron

> <Canonical>
CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <InChI Key>
XMTQQYYKAHVGBJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
13503
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13503

> <CASRN>
330-55-2

> <Name>
Linuron

> <Canonical>
CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <InChI Key>
XKJMBINCVNINCA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
26016
  -INDIGO-02281413432D

 83 82  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
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> <Name>
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> <Canonical>
CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O

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YOFNHFCYYYNJPN-UHFFFAOYSA-N

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21641
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> <Name>
Amitraz

> <Canonical>
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26019
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M  END
> <CERAPP_ID>
26019

> <CASRN>
331623-06-4

> <Name>
MK-547

> <Canonical>
CC(Cc1cc(ccc1C1C(C(c2ccc(CCCC)[n]c21)c1cc2OCOc2cc1)C(O)=O)OC)C(O)=O

> <InChI Code>
InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)

> <InChI Key>
IUHMIOAKWHUFKU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16522
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
16522

> <CASRN>
3337-71-1

> <Name>
Asulam

> <Canonical>
COC(=O)NS(=O)(=O)c1ccc(N)cc1

> <InChI Code>
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

> <InChI Key>
VGPYEHKOIGNJKV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13515
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13515

> <CASRN>
334-48-5

> <Name>
Decanoic acid

> <Canonical>
CCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <InChI Key>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13520
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
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    1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 F   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <CERAPP_ID>
13520

> <CASRN>
335-67-1

> <Name>
Perfluorooctanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

> <InChI Key>
SNGREZUHAYWORS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13521
  -INDIGO-02281413432D

 32 31  0  0  0  0  0  0  0  0999 V2000
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 F   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <CERAPP_ID>
13521

> <CASRN>
335-76-2

> <Name>
Perfluorodecanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

> <InChI Key>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21689
  -INDIGO-02281413432D

 74 73  0  0  0  0  0  0  0  0999 V2000
   19.2680    5.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455    7.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4933    4.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967    5.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5007    5.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0042    6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5076    6.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0110    7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5144    7.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0178    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2438    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4691   10.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9657   10.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.7472    8.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0465    7.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0752    5.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4993    5.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.6224    7.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9897    9.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0616    6.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9672    9.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5582    5.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4638    8.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0548    5.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9604    8.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5514    4.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4569    7.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0479    4.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9530    7.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5440    3.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4495    6.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7645    4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2606    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7571    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537    3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7503    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244    3.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    3.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    1.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    4.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    1.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    4.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8009    1.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    4.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    2.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2099    5.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8078    2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7134    5.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3117    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2168    6.4946    0.0000 H   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
  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 54  1  0  0  0  0
 44 55  1  0  0  0  0
 44 56  1  0  0  0  0
 43 57  1  0  0  0  0
 43 58  1  0  0  0  0
 42 59  1  0  0  0  0
 42 60  1  0  0  0  0
 41 61  1  0  0  0  0
 41 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <CERAPP_ID>
21689

> <CASRN>
33703-08-1

> <Name>
Hexanedioic acid, diisononyl ester

> <Canonical>
CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C

> <InChI Code>
InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3

> <InChI Key>
AYWLCKHHUFBVGJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17216
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8001    0.0000 O   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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
17216

> <CASRN>
3380-34-5

> <Name>
Triclosan

> <Canonical>
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <InChI Key>
XEFQLINVKFYRCS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

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0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17217
  -INDIGO-02281413432D

 47 48  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
17217

> <CASRN>
3383-96-8

> <Name>
Temephos

> <Canonical>
COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC

> <InChI Code>
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

> <InChI Key>
WWJZWCUNLNYYAU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0205

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0.0205

> <Agonist_Class>
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702.06549838834

$$$$
17224
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17224

> <CASRN>
3391-86-4

> <Name>
1-Octen-3-ol

> <Canonical>
CCCCCC(O)C=C

> <InChI Code>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

> <InChI Key>
VSMOENVRRABVKN-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

$$$$
21703
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21703

> <CASRN>
33956-49-9

> <Name>
Codlelure

> <Canonical>
CC=CC=CCCCCCCCO

> <InChI Code>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

> <InChI Key>
CSWBSLXBXRFNST-MQQKCMAXSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
21711
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21711

> <CASRN>
34014-18-1

> <Name>
Tebuthiuron

> <Canonical>
CNC(=O)N(C)c1[n][n]c([s]1)C(C)(C)C

> <InChI Code>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

> <InChI Key>
HBPDKDSFLXWOAE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21730
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21730

> <CASRN>
34256-82-1

> <Name>
Acetochlor

> <Canonical>
Cc1cccc(CC)c1N(COCC)C(=O)CCl

> <InChI Code>
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <InChI Key>
VTNQPKFIQCLBDU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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0

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100000.0

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100000.0

$$$$
26033
  -INDIGO-02281413432D

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 65 40  1  0  0  0  0
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 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 37 71  1  0  0  0  0
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M  END
> <CERAPP_ID>
26033

> <CASRN>
344930-95-6

> <Name>
SSR69071

> <Canonical>
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)N3C=CC=C(OCCN4CCCCC4)C3=N1)C2=O

> <InChI Code>
InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3

> <InChI Key>
DRZXDZYWZSKFDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17247
  -INDIGO-02281413432D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.2070    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.4090    0.0000 H   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
  1  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
17247

> <CASRN>
3452-97-9

> <Name>
3,5,5-Trimethyl-1-hexanol

> <Canonical>
CC(CCO)CC(C)(C)C

> <InChI Code>
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

> <InChI Key>
BODRLKRKPXBDBN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21755
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.1570   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    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
   -1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9569   -2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    0.5856    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
21755

> <CASRN>
34590-94-8

> <Name>
Propanol, 1(or 2)-(2-methoxymethylethoxy)-

> <Canonical>
COCCCOC(O)CC

> <InChI Code>
InChI=1S/C7H16O3/c1-3-7(8)10-6-4-5-9-2/h7-8H,3-6H2,1-2H3

> <InChI Key>
SHRGCOIDGUJGJI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26035
  -INDIGO-02281413432D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -4.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -5.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -3.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -2.5323    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.1889   -1.0706    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.7542   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9287    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    4.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6800    4.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6751    2.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2597    3.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5060   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -1.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  4  0  0  0  0
 16  1  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 25  4  0  0  0  0
 35 36  1  0  0  0  0
 24 37  2  0  0  0  0
 37  1  1  0  0  0  0
M  END
> <CERAPP_ID>
26035

> <CASRN>
349495-42-7

> <Name>
PharmaCode_254538

> <Canonical>
Cc1[n][n](CC)c2c1N=C(CNC2=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C15H16N4O2/c1-3-19-14-13(9(2)18-19)17-12(8-16-15(14)21)10-4-6-11(20)7-5-10/h4-7,20H,3,8H2,1-2H3,(H,16,21)

> <InChI Key>
BEOZJBLIRPRMJM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26040
  -INDIGO-02281413432D

 50 53  0  0  0  0  0  0  0  0999 V2000
  -11.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002    4.1569    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  -11.2000    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
26040

> <CASRN>
353280-07-6

> <Name>
CP-612372

> <Canonical>
CC(C)(O)c1ccc(CNC(=O)c2ccc[n]c2Oc2cc3[n]o[n]c3cc2)cc1

> <InChI Code>
InChI=1S/C22H20N4O4/c1-22(2,28)15-7-5-14(6-8-15)13-24-20(27)17-4-3-11-23-21(17)29-16-9-10-18-19(12-16)26-30-25-18/h3-12,28H,13H2,1-2H3,(H,24,27)

> <InChI Key>
QYZRHDNGOVTVDB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
21812
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21812

> <CASRN>
35367-38-5

> <Name>
Diflubenzuron

> <Canonical>
O=C(Nc1ccc(Cl)cc1)NC(=O)c1c(F)cccc1F

> <InChI Code>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

> <InChI Key>
QQQYTWIFVNKMRW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17284
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17284

> <CASRN>
3547-33-9

> <Name>
2-Hydroxyethyl octyl sulfide

> <Canonical>
CCCCCCCCSCCO

> <InChI Code>
InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3

> <InChI Key>
KXPXKNBDCUOENF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
21822
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21822

> <CASRN>
35554-44-0

> <Name>
Imazalil

> <Canonical>
C=CCOC(C[n]1c[n]cc1)c1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

> <InChI Key>
PZBPKYOVPCNPJY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21824
  -INDIGO-02281413432D

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 14  8  4  0  0  0  0
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M  END
> <CERAPP_ID>
21824

> <CASRN>
35575-96-3

> <Name>
Azamethiphos

> <Canonical>
COP(=O)(OC)SCN1c2[n]cc(Cl)cc2OC1=O

> <InChI Code>
InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3

> <InChI Key>
VNKBTWQZTQIWDV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21835
  -INDIGO-02281413432D

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  1  2  3  0  0  0  0
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M  END
> <CERAPP_ID>
21835

> <CASRN>
35691-65-7

> <Name>
1,2-Dibromo-2,4-dicyanobutane

> <Canonical>
N#CCCC(Br)(CBr)C#N

> <InChI Code>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

> <InChI Key>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26042
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26042

> <CASRN>
361343-19-3

> <Name>
Elzasonan

> <Canonical>
CN1CCN(CC1)c1ccccc1C=C1SCCN(C1=O)c1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-

> <InChI Key>
LHYMPSWMHXUWSK-STZFKDTASA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

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100000.0

$$$$
26043
  -INDIGO-02281413432D

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    0.8000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7999    6.9282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.2001    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 12  3  4  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 14  2  0  0  0  0
 13 24  2  0  0  0  0
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 26 28  1  0  0  0  0
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  1 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
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 43 34  4  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48  1  4  0  0  0  0
M  END
> <CERAPP_ID>
26043

> <CASRN>
361377-29-9

> <Name>
Fluoxastrobin

> <Canonical>
CON=C(C1=NOCCO1)c1ccccc1Oc1[n]c[n]c(Oc2ccccc2Cl)c1F

> <InChI Code>
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3

> <InChI Key>
UFEODZBUAFNAEU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17335
  -INDIGO-02281413432D

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 28  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
17335

> <CASRN>
3622-84-2

> <Name>
N-Butylbenzenesulfonamide

> <Canonical>
CCCCNS(=O)(=O)c1ccccc1

> <InChI Code>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

> <InChI Key>
IPRJXAGUEGOFGG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21903
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
21903

> <CASRN>
36631-30-8

> <Name>
Triisodecyl trimellitate

> <Canonical>
CC(C)CCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C

> <InChI Code>
InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3

> <InChI Key>
FJFYFBRNDHRTHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20333
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
20333

> <CASRN>
36653-82-4

> <Name>
1-Hexadecanol

> <Canonical>
CCCCCCCCCCCCCCCCO

> <InChI Code>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

> <InChI Key>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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> <Antagonist_Class>
0

> <Binding_Class>
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> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21910
  -INDIGO-02281413432D

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  7 19  1  0  0  0  0
 19  1  1  0  0  0  0
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  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <CERAPP_ID>
21910

> <CASRN>
36734-19-7

> <Name>
Iprodione

> <Canonical>
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O

> <InChI Code>
InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)

> <InChI Key>
ONUFESLQCSAYKA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16076
  -INDIGO-02281413432D

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    3.2000   -2.7713    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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  2  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
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 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <CERAPP_ID>
16076

> <CASRN>
3681-71-8

> <Name>
z3HAC

> <Canonical>
CCC=CCCOC(C)=O

> <InChI Code>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+

> <InChI Key>
NPFVOOAXDOBMCE-SNAWJCMRSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26050
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26050

> <CASRN>
368832-42-2

> <Name>
CP-728663

> <Canonical>
CCC1CCC(NCc2cc3c(cc2OC)C2CC2C(=O)N3C)C(N1)c1ccccc1

> <InChI Code>
InChI=1S/C26H33N3O2/c1-4-18-10-11-22(25(28-18)16-8-6-5-7-9-16)27-15-17-12-23-20(14-24(17)31-3)19-13-21(19)26(30)29(23)2/h5-9,12,14,18-19,21-22,25,27-28H,4,10-11,13,15H2,1-3H3

> <InChI Key>
KDGDTPNBDMVKHC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17360
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17360

> <CASRN>
3691-35-8

> <Name>
Chlorophacinone

> <Canonical>
O=C(C(c1ccc(Cl)cc1)c1ccccc1)C1C(=O)c2ccccc2C1=O

> <InChI Code>
InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H

> <InChI Key>
UDHXJZHVNHGCEC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.00151

> <Binding>
0.00151

> <Agonist_Class>
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> <Antagonist (AC50)>
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> <Binding (AC50)>
9675.18412646264

$$$$
17382
  -INDIGO-02281413432D

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M  CHG  1   3   1
M  END
> <CERAPP_ID>
17382

> <CASRN>
3734-33-6

> <Name>
Denatonium benzoate

> <Canonical>
Cc1cccc(C)c1NC(=O)C[N+](Cc1ccccc1)(CC)CC

> <InChI Code>
InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

> <InChI Key>
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17385
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17385

> <CASRN>
3734-67-6

> <Name>
C.I. Acid Red 1

> <Canonical>
CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c21)S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)

> <InChI Key>
RSNSKUBBVCGSND-UHFFFAOYSA-N

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0.0

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100000.0

$$$$
17397
  -INDIGO-02281413432D

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    6.1857   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 14  4  0  0  0  0
 23 24  1  0  0  0  0
 12 25  4  0  0  0  0
 25  5  4  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
17397

> <CASRN>
3739-38-6

> <Name>
3-Phenoxybenzoic acid

> <Canonical>
OC(=O)c1cc(ccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

> <InChI Key>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13594
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 F   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
    0.0000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <CERAPP_ID>
13594

> <CASRN>
375-85-9

> <Name>
Perfluoroheptanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

> <InChI Key>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13595
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 F   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
    0.0000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 F   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <CERAPP_ID>
13595

> <CASRN>
375-95-1

> <Name>
Perfluorononanoic acid

> <Canonical>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

> <InChI Key>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21962
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  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
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
> <CERAPP_ID>
21962

> <CASRN>
37764-25-3

> <Name>
Dichlormid

> <Canonical>
C=CCN(CC=C)C(=O)C(Cl)Cl

> <InChI Code>
InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2

> <InChI Key>
YRMLFORXOOIJDR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15482
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 S   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
   -0.8000   -1.3857    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <CERAPP_ID>
15482

> <CASRN>
3811-73-2

> <Name>
Sodium (2-pyridylthio)-N-oxide

> <Canonical>
[O-][n+]1ccccc1S

> <InChI Code>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

> <InChI Key>
FGVVTMRZYROCTH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16832
  -INDIGO-02281413432D

 88 92  0  0  0  0  0  0  0  0999 V2000
    6.3689    5.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    3.8406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    4.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -1.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -2.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  14   1
M  END
> <CERAPP_ID>
16832

> <CASRN>
3844-45-9

> <Name>
FD&C Blue No. 1

> <Canonical>
CC[N+](Cc1cc(ccc1)S(O)(=O)=O)=C1C=CC(C=C1)=C(c1ccccc1S(O)(=O)=O)c1ccc(cc1)N(Cc1cc(ccc1)S(O)(=O)=O)CC

> <InChI Code>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

> <InChI Key>
CTRXDTYTAAKVSM-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17456
  -INDIGO-02281413432D

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  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
17456

> <CASRN>
3855-32-1

> <Name>
N-[3-(Dimethylamino)propyl]-N,N',N'-trimethylpropane-1,3-diamine

> <Canonical>
CN(CCCN(C)C)CCCN(C)C

> <InChI Code>
InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3

> <InChI Key>
SKCNNQDRNPQEFU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13553
  -INDIGO-02281413432D

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   -3.2000    1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  1  9  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
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 18 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
> <CERAPP_ID>
13553

> <CASRN>
3871-99-6

> <Name>
Potassium perfluorohexanesulfonate

> <Canonical>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)

> <InChI Key>
QZHDEAJFRJCDMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17477
  -INDIGO-02281413432D

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 18 36  1  0  0  0  0
  4 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
17477

> <CASRN>
3913-02-8

> <Name>
2-Butyloctan-1-ol

> <Canonical>
CCCCC(CO)CCCCCC

> <InChI Code>
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3

> <InChI Key>
XMVBHZBLHNOQON-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22050
  -INDIGO-02281413432D

 43 44  0  0  0  0  0  0  0  0999 V2000
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  2 30  1  0  0  0  0
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 37  1  1  0  0  0  0
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 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
22050

> <CASRN>
39236-46-9

> <Name>
Imidazolidinyl urea

> <Canonical>
OCN1C(NC(=O)NCNC(=O)NC2C(=O)NC(=O)N2CO)C(=O)NC1=O

> <InChI Code>
InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)

> <InChI Key>
ZCTXEAQXZGPWFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10816
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <CERAPP_ID>
10816

> <CASRN>
3926-62-3

> <Name>
Sodium chloroacetate

> <Canonical>
OC(=O)CCl

> <InChI Code>
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

> <InChI Key>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22054
  -INDIGO-02281413432D

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M  CHG  4  34   1  36  -1  40   1  42  -1
M  END
> <CERAPP_ID>
22054

> <CASRN>
39300-45-3

> <Name>
Dinocap

> <Canonical>
CC=CC(=O)Oc1c(cc(cc1CCCCCC(C)C)[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+

> <InChI Key>
CJODAJKFLVIKHL-XBXARRHUSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22066
  -INDIGO-02281413432D

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 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <CERAPP_ID>
22066

> <CASRN>
39515-41-8

> <Name>
Fenpropathrin

> <Canonical>
CC1(C)C(C(=O)OC(C#N)c2cc(ccc2)Oc2ccccc2)C1(C)C

> <InChI Code>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

> <InChI Key>
XQUXKZZNEFRCAW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26069
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26069

> <CASRN>
402910-27-4

> <Name>
UK-416244

> <Canonical>
Cc1cc(ccc1SC)Oc1ccc(cc1CN(C)C)S(N)(=O)=O

> <InChI Code>
InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)

> <InChI Key>
QIWQQMZFTOCFGF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22119
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6635    0.0000 H   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
   -1.5034    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2022    2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.9329    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 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
 24  1  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <CERAPP_ID>
22119

> <CASRN>
40649-36-3

> <Name>
4-Propylcyclohexanone

> <Canonical>
CCCC1CCC(=O)CC1

> <InChI Code>
InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3

> <InChI Key>
NQEDLIZOPMNZMC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17524
  -INDIGO-02281413432D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0001    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    3.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3857    0.0000 H   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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 20  4  0  0  0  0
 29 30  1  0  0  0  0
 19 31  2  0  0  0  0
 18 32  4  0  0  0  0
 32  6  4  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <CERAPP_ID>
17524

> <CASRN>
4065-45-6

> <Name>
Sulisobenzone

> <Canonical>
COc1cc(O)c(cc1S(O)(=O)=O)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

> <InChI Key>
CXVGEDCSTKKODG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17538
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    5.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2891   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0284    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    1.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9614    0.0000 H   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  2  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  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
 22  1  1  0  0  0  0
 22 23  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
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
17538

> <CASRN>
4098-71-9

> <Name>
Isophorone diisocyanate

> <Canonical>
CC1(C)CC(CC(C)(C1)CN=C=O)N=C=O

> <InChI Code>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <InChI Key>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17542
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
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   -4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <CERAPP_ID>
17542

> <CASRN>
4107-98-6

> <Name>
N,N-Diisopropylaniline

> <Canonical>
CC(C)N(C(C)C)c1ccccc1

> <InChI Code>
InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3

> <InChI Key>
OVSARSKQWCLSJT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22140
  -INDIGO-02281413432D

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 31  1  4  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
22140

> <CASRN>
41198-08-7

> <Name>
Profenofos

> <Canonical>
CCCSP(=O)(Oc1ccc(Br)cc1Cl)OCC

> <InChI Code>
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

> <InChI Key>
QYMMJNLHFKGANY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17553
  -INDIGO-02281413432D

 43 43  0  0  0  0  0  0  0  0999 V2000
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 28  1  4  0  0  0  0
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 42 43  1  0  0  0  0
M  END
> <CERAPP_ID>
17553

> <CASRN>
4130-42-1

> <Name>
2,6-Di-tert-butyl-4-ethylphenol

> <Canonical>
CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <InChI Code>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

> <InChI Key>
BVUXDWXKPROUDO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14267
  -INDIGO-02281413432D

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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
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  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
M  END
> <CERAPP_ID>
14267

> <CASRN>
41372-08-1

> <Name>
Methyldopa sesquihydrate

> <Canonical>
CC(N)(Cc1cc(O)c(O)cc1)C(O)=O

> <InChI Code>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)

> <InChI Key>
CJCSPKMFHVPWAR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17557
  -INDIGO-02281413432D

 37 36  0  0  0  0  0  0  0  0999 V2000
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   -3.1999   -1.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1999    1.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  4 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 25 28  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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <CERAPP_ID>
17557

> <CASRN>
4151-50-2

> <Name>
Sulfluramid

> <Canonical>
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3

> <InChI Key>
CCEKAJIANROZEO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11853
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
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    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 15  4  0  0  0  0
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 17  4  4  0  0  0  0
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  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
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M  END
> <CERAPP_ID>
11853

> <CASRN>
4180-23-8

> <Name>
(E)-Anethole

> <Canonical>
CC=Cc1ccc(cc1)OC

> <InChI Code>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

> <InChI Key>
RUVINXPYWBROJD-ARJAWSKDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13325
  -INDIGO-02281413432D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  3  0  0  0  0
M  END
> <CERAPP_ID>
13325

> <CASRN>
420-04-2

> <Name>
Cyanamide

> <Canonical>
NC#N

> <InChI Code>
InChI=1S/CH2N2/c2-1-3/h2H2

> <InChI Key>
XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22216
  -INDIGO-02281413432D

 35 35  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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  1 21  4  0  0  0  0
 21 22  4  0  0  0  0
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 22 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35  1  4  0  0  0  0
M  END
> <CERAPP_ID>
22216

> <CASRN>
42509-80-8

> <Name>
Isazofos

> <Canonical>
CC(C)[n]1[n]c([n]c1Cl)OP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

> <InChI Key>
XRHGWAGWAHHFLF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13633
  -INDIGO-02281413432D

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
13633

> <CASRN>
427-51-0

> <Name>
Cyproterone acetate

> <Canonical>
CC12CCC3C(C=C(Cl)C4=CC(=O)C5CC5C43C)C1CCC2(OC(C)=O)C(C)=O

> <InChI Code>
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3

> <InChI Key>
UWFYSQMTEOIJJG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22236
  -INDIGO-02281413432D

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M  CHG  2   1   1   3  -1
M  END
> <CERAPP_ID>
22236

> <CASRN>
42874-03-3

> <Name>
Oxyfluorfen

> <Canonical>
CCOc1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

> <InChI Key>
OQMBBFQZGJFLBU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17602
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17602

> <CASRN>
4291-63-8

> <Name>
Cladribine

> <Canonical>
Nc1[n]c(Cl)[n]c2c1[n]c[n]2C1CC(O)C(CO)O1

> <InChI Code>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)

> <InChI Key>
PTOAARAWEBMLNO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
22247
  -INDIGO-02281413432D

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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 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
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 29  4  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
22247

> <CASRN>
43121-43-3

> <Name>
Triadimefon

> <Canonical>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

> <InChI Key>
WURBVZBTWMNKQT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22252
  -INDIGO-02281413432D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    2.5405    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    2.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    1.1272    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  6 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 21  4  0  0  0  0
 30 31  1  0  0  0  0
 20 32  4  0  0  0  0
 32  1  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
22252

> <CASRN>
43222-48-6

> <Name>
Difenzoquat metilsulfate

> <Canonical>
C[n]1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1

> <InChI Code>
InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

> <InChI Key>
LBGPXIPGGRQBJW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17624
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
    8.3139    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  7 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  2  4  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <CERAPP_ID>
17624

> <CASRN>
4344-55-2

> <Name>
4-Butyloxyaniline

> <Canonical>
CCCCOc1ccc(N)cc1

> <InChI Code>
InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3

> <InChI Key>
UBRIHZOFEJHMIT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17634
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 11 14  2  0  0  0  0
  1 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <CERAPP_ID>
17634

> <CASRN>
4376-18-5

> <Name>
Monomethyl phthalate

> <Canonical>
COC(=O)c1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <InChI Key>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17635
  -INDIGO-02281413432D

 42 42  0  0  0  0  0  0  0  0999 V2000
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    7.0461    2.1473    0.0000 H   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
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21  9  4  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
17635

> <CASRN>
4376-20-9

> <Name>
Mono(2-ethylhexyl) phthalate

> <Canonical>
CCCCC(COC(=O)c1ccccc1C(O)=O)CC

> <InChI Code>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

> <InChI Key>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26082
  -INDIGO-02281413432D

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 55 56  1  0  0  0  0
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 57 60  1  0  0  0  0
 55 61  4  0  0  0  0
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 63 46  4  0  0  0  0
 63 64  1  0  0  0  0
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 44 67  1  0  0  0  0
 67  1  4  0  0  0  0
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 68 69  1  0  0  0  0
 68 70  4  0  0  0  0
 70 71  1  0  0  0  0
 70 72  4  0  0  0  0
 72 73  1  0  0  0  0
 72 74  4  0  0  0  0
 74  1  4  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <CERAPP_ID>
26082

> <CASRN>
439687-69-1

> <Name>
SSR149415

> <Canonical>
CN(C)C(=O)C1CC(O)CN1C1(C(=O)N(c2ccc(Cl)cc12)S(=O)(=O)c1ccc(cc1OC)OC)c1ccccc1OC

> <InChI Code>
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3

> <InChI Key>
NJXZWIIMWNEOGJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13994
  -INDIGO-02281413432D

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    1.2257   -1.0285    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  7 20  1  0  0  0  0
M  END
> <CERAPP_ID>
13994

> <CASRN>
4418-26-2

> <Name>
Sodium dehydroacetate

> <Canonical>
CC(=O)C1C(=O)C=C(C)OC1=O

> <InChI Code>
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

> <InChI Key>
PGRHXDWITVMQBC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17670
  -INDIGO-02281413432D

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  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <CERAPP_ID>
17670

> <CASRN>
4437-85-8

> <Name>
Butylene carbonate

> <Canonical>
CCC1COC(=O)O1

> <InChI Code>
InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3

> <InChI Key>
ZZXUZKXVROWEIF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26084
  -INDIGO-02281413432D

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 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
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 61 66  4  0  0  0  0
 66 67  1  0  0  0  0
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  2 75  1  0  0  0  0
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M  END
> <CERAPP_ID>
26084

> <CASRN>
444610-91-7

> <Name>
PharmaGSID_47315

> <Canonical>
COc1ccc(cc1)N1CCN(Cc2[n]c([s]c2CSc2cc(CC)c(cc2)OCC(O)=O)-c2ccc(cc2)C(F)(F)F)CC1

> <InChI Code>
InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)

> <InChI Key>
CESIUPFUCGHEPP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17673
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17673

> <CASRN>
4449-51-8

> <Name>
Cyclopamine

> <Canonical>
CC12CCC(O)CC1=CCC1C2CC2C1CCC1(OC3CC(C)CNC3C1C)C=2C

> <InChI Code>
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3

> <InChI Key>
QASFUMOKHFSJGL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26086
  -INDIGO-02281413432D

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 25 50  1  0  0  0  0
 12 51  4  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <CERAPP_ID>
26086

> <CASRN>
445295-04-5

> <Name>
CP-671305

> <Canonical>
CC(Oc1ccc(CNC(=O)c2ccc[n]c2Oc2cc3OCOc3cc2)c(F)c1)C(O)=O

> <InChI Code>
InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)

> <InChI Key>
CNIGFESSDPOCKS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17675
  -INDIGO-02281413432D

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 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <CERAPP_ID>
17675

> <CASRN>
4455-26-9

> <Name>
N-Methyldioctylamine

> <Canonical>
CN(CCCCCCCC)CCCCCCCC

> <InChI Code>
InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3

> <InChI Key>
YJLYANLCNIKXMG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13661
  -INDIGO-02281413432D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   -4.1123   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1510   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1349   -2.3269    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.4128   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7600    1.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  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
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  4  4  0  0  0  0
 12 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
  2 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 17  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <CERAPP_ID>
13661

> <CASRN>
446-86-6

> <Name>
Azathioprine

> <Canonical>
C[n]1c[n]c(c1Sc1[n]c[n]c2[n]c[nH]c12)[N+]([O-])=O

> <InChI Code>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <InChI Key>
LMEKQMALGUDUQG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17682
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.8251    3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.5758    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
   -1.5035   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2747   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5035   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2778   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    4.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    3.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    4.3049    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
17682

> <CASRN>
4468-42-2

> <Name>
3-Phenylhexane

> <Canonical>
CCC(CCC)c1ccccc1

> <InChI Code>
InChI=1S/C12H18/c1-3-8-11(4-2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3

> <InChI Key>
SLVCCWGFGQVDMN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17705
  -INDIGO-02281413432D

 45 47  0  0  0  0  0  0  0  0999 V2000
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    1.3856    2.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1570    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8851    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3139    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3139   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    4.8000    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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
 11 12  4  0  0  0  0
 12 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
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 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
 19 24  4  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
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
 24 30  4  0  0  0  0
 30 11  4  0  0  0  0
 30 31  1  0  0  0  0
  8 32  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  4  0  0  0  0
 35 36  4  0  0  0  0
 36 37  4  0  0  0  0
 37 38  4  0  0  0  0
 38 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41  5  4  0  0  0  0
 41 35  4  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
 36 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <CERAPP_ID>
17705

> <CASRN>
4548-53-2

> <Name>
FD&C Red 4

> <Canonical>
Cc1cc(C)c(cc1S(O)(=O)=O)N=Nc1cc(c2ccccc2c1O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)

> <InChI Key>
DZCOAQKTFAIFRV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17707
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <CERAPP_ID>
17707

> <CASRN>
4553-62-2

> <Name>
2-Methylglutaronitrile

> <Canonical>
CC(CCC#N)C#N

> <InChI Code>
InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

> <InChI Key>
FPPLREPCQJZDAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13684
  -INDIGO-02281413432D

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  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3 10  1  0  0  0  0
M  END
> <CERAPP_ID>
13684

> <CASRN>
461-58-5

> <Name>
Cyanoguanidine

> <Canonical>
NC(=N)NC#N

> <InChI Code>
InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)

> <InChI Key>
QGBSISYHAICWAH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26091
  -INDIGO-02281413432D

 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
26091

> <CASRN>
461023-63-2

> <Name>
GW873140A - HCl Salt

> <Canonical>
CCCCN1C(=O)C(NC(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(O)=O)C(O)C1CCCCC1

> <InChI Code>
InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)

> <InChI Key>
GWNOTCOIYUNTQP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17728
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
17728

> <CASRN>
4638-48-6

> <Name>
5-Chlorosalicylanilide

> <Canonical>
Oc1ccc(Cl)cc1C(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)

> <InChI Key>
KGYNGVVNFRUOOZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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> <Binding_Class>
0

> <Agonist (AC50)>
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> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10681
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10681

> <CASRN>
464-49-3

> <Name>
D-Camphor

> <Canonical>
CC1(C)C2CC(=O)C1(C)CC2

> <InChI Code>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

> <InChI Key>
DSSYKIVIOFKYAU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
13726
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13726

> <CASRN>
470-82-6

> <Name>
1,8-Cineol

> <Canonical>
CC1(C)OC2(C)CCC1CC2

> <InChI Code>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

> <InChI Key>
WEEGYLXZBRQIMU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

> <Agonist_Class>
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0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
26093
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26093

> <CASRN>
473289-62-2

> <Name>
Ilepatril

> <Canonical>
CC(=O)SC(C(C)C)C(=O)NC1Cc2ccccc2C2CCCC(C(O)=O)N2C1=O

> <InChI Code>
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)

> <InChI Key>
FXKFFTMLFPWYFH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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100000.0

$$$$
26102
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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 18  8  4  0  0  0  0
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  6 22  1  0  0  0  0
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  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  1  1  0  0  0  0
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 32 35  1  0  0  0  0
 35  1  1  0  0  0  0
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M  END
> <CERAPP_ID>
26102

> <CASRN>
478149-53-0

> <Name>
PHA-00543613

> <Canonical>
O=C(NC1CN2CCC1CC2)c1cc2ccoc2c[n]1

> <InChI Code>
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)

> <InChI Key>
IPKZCLGGYKRDES-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26103
  -INDIGO-02281413432D

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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 13 34  1  0  0  0  0
 12 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  4  0  0  0  0
 38 39  1  0  0  0  0
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 49 37  4  0  0  0  0
 49 44  4  0  0  0  0
 47 50  1  0  0  0  0
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 45 52  1  0  0  0  0
 36 53  2  0  0  0  0
 36 54  2  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <CERAPP_ID>
26103

> <CASRN>
478263-98-8

> <Name>
AVE3295

> <Canonical>
CCC(NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2ccc[n]c21)c1ccccc1

> <InChI Code>
InChI=1S/C25H22FN3O3S/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23/h3-16,21,29H,2H2,1H3,(H,28,30)

> <InChI Key>
VYUUPUMKBLIKJV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13769
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
> <CERAPP_ID>
13769

> <CASRN>
480-63-7

> <Name>
2,4,6-Trimethylbenzoic acid

> <Canonical>
Cc1cc(C)c(C(O)=O)c(C)c1

> <InChI Code>
InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)

> <InChI Key>
FFFIRKXTFQCCKJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13787
  -INDIGO-02281413432D

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    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  2  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <CERAPP_ID>
13787

> <CASRN>
484-17-3

> <Name>
9-Phenanthrol

> <Canonical>
Oc1cc2ccccc2c2ccccc21

> <InChI Code>
InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H

> <InChI Key>
DZKIUEHLEXLYKM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13803
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    4.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    4.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0706   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1888    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    3.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.1890    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 15  4  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <CERAPP_ID>
13803

> <CASRN>
486-56-6

> <Name>
Cotinine

> <Canonical>
CN1C(CCC1=O)c1ccc[n]c1

> <InChI Code>
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3

> <InChI Key>
UIKROCXWUNQSPJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13807
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  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 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25  1  1  0  0  0  0
M  END
> <CERAPP_ID>
13807

> <CASRN>
487-06-9

> <Name>
5,7-Dimethoxy-2H-chromen-2-one

> <Canonical>
COc1cc(OC)c2C=CC(=O)Oc2c1

> <InChI Code>
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

> <InChI Key>
NXJCRELRQHZBQA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13816
  -INDIGO-02281413432D

 41 41  0  0  0  0  0  0  0  0999 V2000
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   -6.1856    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4112    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    2.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4144    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  1  4  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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <CERAPP_ID>
13816

> <CASRN>
489-01-0

> <Name>
2,6-Di-tert-butyl-4-methoxyphenol

> <Canonical>
COc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <InChI Code>
InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3

> <InChI Key>
SLUKQUGVTITNSY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14861
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    4.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
14861

> <CASRN>
4904-61-4

> <Name>
1,5,9-Cyclododecatriene

> <Canonical>
C1CC=CCCC=CCCC=C1

> <InChI Code>
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1+,9-7+,10-8+

> <InChI Key>
ZOLLIQAKMYWTBR-FFWAUJBHSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13832
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
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 10  1  4  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 30 13  4  0  0  0  0
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  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
M  END
> <CERAPP_ID>
13832

> <CASRN>
493-52-7

> <Name>
Methyl red

> <Canonical>
CN(C)c1ccc(cc1)N=Nc1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

> <InChI Key>
CEQFOVLGLXCDCX-WUKNDPDISA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17802
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <CERAPP_ID>
17802

> <CASRN>
4940-11-8

> <Name>
2-Ethyl-3-hydroxy-4H-pyran-4-one

> <Canonical>
CCC1OC=CC(=O)C1=O

> <InChI Code>
InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,6H,2H2,1H3

> <InChI Key>
BDTOBOMFWCKGRG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22282
  -INDIGO-02281413432D

 46 47  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
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 39 40  1  0  0  0  0
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 41 32  4  0  0  0  0
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 43 44  1  0  0  0  0
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 45 24  4  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <CERAPP_ID>
22282

> <CASRN>
49562-28-9

> <Name>
Fenofibrate

> <Canonical>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

> <InChI Key>
YMTINGFKWWXKFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13852
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  4  0  0  0  0
 16  2  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
13852

> <CASRN>
496-72-0

> <Name>
3,4-Diaminotoluene

> <Canonical>
Cc1cc(N)c(N)cc1

> <InChI Code>
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

> <InChI Key>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13863
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
  2 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  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
 18 21  1  0  0  0  0
 17 22  4  0  0  0  0
 22  1  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <CERAPP_ID>
13863

> <CASRN>
499-75-2

> <Name>
Carvacrol

> <Canonical>
Cc1ccc(cc1O)C(C)C

> <InChI Code>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <InChI Key>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13864
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  3  6  2  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  1  4  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
 14 17  2  0  0  0  0
M  END
> <CERAPP_ID>
13864

> <CASRN>
499-83-2

> <Name>
2,6-Pyridinedicarboxylic acid

> <Canonical>
OC(=O)c1cccc([n]1)C(O)=O

> <InChI Code>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <InChI Key>
WJJMNDUMQPNECX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10010
  -INDIGO-02281413432D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    2.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    1.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 69  1  0  0  0  0
 53 70  1  0  0  0  0
 52 71  1  0  0  0  0
 47 72  1  0  0  0  0
 46 73  1  0  0  0  0
M  END
> <CERAPP_ID>
10010

> <CASRN>
50-14-6

> <Name>
Ergocalciferol

> <Canonical>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC21C)=CC=C1CC(O)CCC1=C

> <InChI Code>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-

> <InChI Key>
MECHNRXZTMCUDQ-AAGLSAJLSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10024
  -INDIGO-02281413432D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.5756   -0.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0071    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5161    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948    1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948   -1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234   -3.4779    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 18  4  0  0  0  0
 24 25  1  0  0  0  0
 25  1  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <CERAPP_ID>
10024

> <CASRN>
50-35-1

> <Name>
Thalidomide

> <Canonical>
O=C1CCC(C(=O)N1)N1C(=O)c2ccccc2C1=O

> <InChI Code>
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

> <InChI Key>
UEJJHQNACJXSKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10037
  -INDIGO-02281413432D

 84 89  0  0  0  0  0  0  0  0999 V2000
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  4 81  1  0  0  0  0
  3 82  1  0  0  0  0
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  2 84  1  0  0  0  0
M  END
> <CERAPP_ID>
10037

> <CASRN>
50-55-5

> <Name>
Reserpine

> <Canonical>
COC(=O)C1C(OC)C(CC2CN3CCc4c([nH]c5cc(ccc45)OC)C3CC21)OC(=O)c1cc(OC)c(OC)c(c1)OC

> <InChI Code>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3

> <InChI Key>
QEVHRUUCFGRFIF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10043
  -INDIGO-02281413432D

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   -6.4001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  4  4  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <CERAPP_ID>
10043

> <CASRN>
50-65-7

> <Name>
Niclosamide

> <Canonical>
[O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O

> <InChI Code>
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

> <InChI Key>
RJMUSRYZPJIFPJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10045
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -2.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    3.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   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
  1  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 13 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10045

> <CASRN>
50-70-4

> <Name>
D-Glucitol

> <Canonical>
OC(CO)C(O)C(O)C(O)CO

> <InChI Code>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2

> <InChI Key>
FBPFZTCFMRRESA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10048
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  2  0  0  0  0
  2 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
10048

> <CASRN>
50-78-2

> <Name>
Aspirin

> <Canonical>
CC(=O)Oc1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <InChI Key>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10050
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.9563    1.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    1.5913    0.0000 O   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
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.8544    0.0000 H   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
  3  4  2  0  0  0  0
  3  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <CERAPP_ID>
10050

> <CASRN>
50-81-7

> <Name>
L-Ascorbic acid

> <Canonical>
OCC(O)C1OC(=O)C(=O)C1O

> <InChI Code>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2

> <InChI Key>
KRGQEOSDQHTZMX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26110
  -INDIGO-02281413432D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.5748   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    2.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.5650   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    0.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308   -0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -2.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -3.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -5.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -3.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7316   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   -5.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137   -6.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919   -6.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -5.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2350   -4.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6265   -3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5669   -4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159   -5.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1582   -4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9314   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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 17  1  4  0  0  0  0
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 24  1  4  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  4  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  4  0  0  0  0
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 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
 43 45  4  0  0  0  0
 45 36  4  0  0  0  0
 45 46  1  0  0  0  0
 35 47  4  0  0  0  0
 47 28  4  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <CERAPP_ID>
26110

> <CASRN>
501027-49-2

> <Name>
PharmaCode_333941

> <Canonical>
Cc1oc([n]c1CCOc1cccc2c1cc[n]2CCC(O)=O)-c1ccccc1

> <InChI Code>
InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)

> <InChI Key>
OMSPUVWUIHNYCS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22299
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    1.7322   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
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 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  1  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <CERAPP_ID>
22299

> <CASRN>
50471-44-8

> <Name>
Vinclozolin

> <Canonical>
CC1(C=C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O

> <InChI Code>
InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3

> <InChI Key>
FSCWZHGZWWDELK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22310
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.3426    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7282    2.4000    0.0000 H   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  4  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  8  4  0  0  0  0
 20 21  1  0  0  0  0
  6 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 26  3  4  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 30  2  0  0  0  0
  1 31  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <CERAPP_ID>
22310

> <CASRN>
50594-66-6

> <Name>
Acifluorfen

> <Canonical>
[O-][N+](=O)c1ccc(cc1C(O)=O)Oc1ccc(cc1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <InChI Key>
NUFNQYOELLVIPL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22329
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.6459    4.9483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    2.2192    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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   -3.2001   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    4.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  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
  7 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  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
 18 21  1  0  0  0  0
 17 22  4  0  0  0  0
 22 23  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
 22 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 16  4  0  0  0  0
 31 32  1  0  0  0  0
 15 33  1  0  0  0  0
 14 34  4  0  0  0  0
 34  2  4  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <CERAPP_ID>
22329

> <CASRN>
50892-23-4

> <Name>
Pirinixic acid

> <Canonical>
Cc1cccc(Nc2cc(Cl)[n]c([n]2)SCC(O)=O)c1C

> <InChI Code>
InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

> <InChI Key>
SZRPDCCEHVWOJX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10057
  -INDIGO-02281413432D

 54 55  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  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
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  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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  8 34  1  0  0  0  0
  6 35  1  0  0  0  0
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  5 37  4  0  0  0  0
 37 38  1  0  0  0  0
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 44  4  4  0  0  0  0
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 41 47  1  0  0  0  0
  3 48  1  0  0  0  0
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  2 50  1  0  0  0  0
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  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  END
> <CERAPP_ID>
10057

> <CASRN>
51-03-6

> <Name>
Piperonyl butoxide

> <Canonical>
CCCc1cc2OCOc2cc1COCCOCCOCCCC

> <InChI Code>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

> <InChI Key>
FIPWRIJSWJWJAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10058
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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   -3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9999   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -4.1569    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 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
 14 17  1  0  0  0  0
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 13 19  1  0  0  0  0
  4 20  1  0  0  0  0
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  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  1 24  2  0  0  0  0
  1 25  1  0  0  0  0
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 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
10058

> <CASRN>
51-05-8

> <Name>
Procaine hydrochloride

> <Canonical>
CCN(CCOC(=O)c1ccc(N)cc1)CC

> <InChI Code>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <InChI Key>
MFDFERRIHVXMIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10065
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3857    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 O   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
    0.5473   -1.5035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11  1  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
10065

> <CASRN>
51-21-8

> <Name>
5-Fluorouracil

> <Canonical>
O=C1NC(=O)N=CC1F

> <InChI Code>
InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)

> <InChI Key>
XXJVAECJPJFQAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10067
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  CHG  4   8   1   9  -1  14   1  15  -1
M  END
> <CERAPP_ID>
10067

> <CASRN>
51-28-5

> <Name>
2,4-Dinitrophenol

> <Canonical>
[O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <InChI Key>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10093
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.9999    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 O   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
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
10093

> <CASRN>
51-79-6

> <Name>
Urethane

> <Canonical>
CCOC(N)=O

> <InChI Code>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

> <InChI Key>
JOYRKODLDBILNP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13936
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.3857   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    3.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    4.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -5.5426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    5.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    3.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4001    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 13  4  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 24  4  0  0  0  0
 33 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
13936

> <CASRN>
510-15-6

> <Name>
Chlorobenzilate

> <Canonical>
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

> <InChI Key>
RAPBNVDSDCTNRC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17851
  -INDIGO-02281413432D

 47 46  0  0  0  0  0  0  0  0999 V2000
   12.0000    1.3856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    0.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855   -1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    2.1856    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  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
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  1 47  2  0  0  0  0
M  END
> <CERAPP_ID>
17851

> <CASRN>
5116-94-9

> <Name>
Monotridecyl phosphate

> <Canonical>
CCCCCCCCCCCCCOP(O)(O)=O

> <InChI Code>
InChI=1S/C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H2,14,15,16)

> <InChI Key>
GAJQCIFYLSXSEZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0128

> <Binding>
0.0128

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
1093.47865354461

> <Binding (AC50)>
1093.47865354461

$$$$
10662
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
M  END
> <CERAPP_ID>
10662

> <CASRN>
512-42-5

> <Name>
Sodium methyl sulfate

> <Canonical>
COS(O)(=O)=O

> <InChI Code>
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)

> <InChI Key>
JZMJDSHXVKJFKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13945
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0001   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 H   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
  3  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
  2  8  1  0  0  0  0
  8  9  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
  2 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
 14 17  1  0  0  0  0
M  END
> <CERAPP_ID>
13945

> <CASRN>
512-56-1

> <Name>
Trimethyl phosphate

> <Canonical>
COP(=O)(OC)OC

> <InChI Code>
InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3

> <InChI Key>
WVLBCYQITXONBZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22354
  -INDIGO-02281413432D

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4514   -2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0285    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    3.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3200   -3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -4.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.0812    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 22  4  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
M  END
> <CERAPP_ID>
22354

> <CASRN>
51218-45-2

> <Name>
Metolachlor

> <Canonical>
Cc1cccc(CC)c1N(C(C)COC)C(=O)CCl

> <InChI Code>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

> <InChI Key>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17530
  -INDIGO-02281413432D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    1.3223   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  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
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  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
 23  1  1  0  0  0  0
 23 24  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  CHG  1   6   1
M  END
> <CERAPP_ID>
17530

> <CASRN>
51229-78-8

> <Name>
3,5,7-Triazatricyclo(3.3.1.1(superscript 3,7))decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)-

> <Canonical>
ClC=CC[N+]12CN3CN(C1)CN(C2)C3

> <InChI Code>
InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1+

> <InChI Key>
LDLCEGCJYSDJLX-OWOJBTEDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22357
  -INDIGO-02281413432D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    8.9069   -0.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8785   -1.3892    0.0000 H   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  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
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29  1  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <CERAPP_ID>
22357

> <CASRN>
51235-04-2

> <Name>
Hexazinone

> <Canonical>
CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C

> <InChI Code>
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

> <InChI Key>
CAWXEEYDBZRFPE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22368
  -INDIGO-02281413432D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    8.5857   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -6.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7426   -4.5856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  2  0  0  0  0
 20 32  1  0  0  0  0
 18 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 13  4  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <CERAPP_ID>
22368

> <CASRN>
51338-27-3

> <Name>
Diclofop-methyl

> <Canonical>
COC(=O)C(C)Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

> <InChI Key>
BACHBFVBHLGWSL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17863
  -INDIGO-02281413432D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.5757   -0.2779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.2978    0.0000 O   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
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -2.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -2.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 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
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <CERAPP_ID>
17863

> <CASRN>
5138-18-1

> <Name>
Sulfosuccinic acid

> <Canonical>
OC(=O)C(CC(O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)

> <InChI Key>
ULUAUXLGCMPNKK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17865
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <CERAPP_ID>
17865

> <CASRN>
5146-66-7

> <Name>
2,6-Octadienenitrile, 3,7-dimethyl-

> <Canonical>
CC(C)=CCCC(C)=CC#N

> <InChI Code>
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+

> <InChI Key>
HLCSDJLATUNSSI-JXMROGBWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22389
  -INDIGO-02281413432D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -4.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3036    1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5292    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2514   -0.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0326    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2585    0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3107    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8140    3.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0848    4.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3625    5.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5814    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3558    4.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7999   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    4.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    4.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    3.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    3.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -3.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -5.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -4.1138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -1.5036    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  0  0  0  0
 21 22  1  0  0  0  0
 10 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27  7  4  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  4  0  0  0  0
 42 43  1  0  0  0  0
 42 44  4  0  0  0  0
 44 45  1  0  0  0  0
 44 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48 49  1  0  0  0  0
 48 50  4  0  0  0  0
 50 41  4  0  0  0  0
 50 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <CERAPP_ID>
22389

> <CASRN>
51630-58-1

> <Name>
Fenvalerate

> <Canonical>
CC(C)C(C(=O)OC(C#N)c1cc(ccc1)Oc1ccccc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

> <InChI Key>
NYPJDWWKZLNGGM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22393
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0043    0.6508    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  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  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  6  4  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  2  0  0  0  0
  3 19  1  0  0  0  0
  2 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23  1  4  0  0  0  0
M  END
> <CERAPP_ID>
22393

> <CASRN>
51707-55-2

> <Name>
Thidiazuron

> <Canonical>
O=C(Nc1ccccc1)Nc1c[n][n][s]1

> <InChI Code>
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

> <InChI Key>
HFCYZXMHUIHAQI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10097
  -INDIGO-02281413432D

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  9 10  1  0  0  0  0
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 16  6  1  0  0  0  0
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 16 18  1  0  0  0  0
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 30  1  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 38  1  1  0  0  0  0
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 38 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 44 47  1  0  0  0  0
 47  9  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 47  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  6 61  1  0  0  0  0
M  END
> <CERAPP_ID>
10097

> <CASRN>
52-01-7

> <Name>
Spironolactone

> <Canonical>
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC43CCC(=O)O4)C21

> <InChI Code>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3

> <InChI Key>
LXMSZDCAJNLERA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10105
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    0.0001   -1.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.6285    0.0000 O   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
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  4  7  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <CERAPP_ID>
10105

> <CASRN>
52-51-7

> <Name>
Bronopol

> <Canonical>
[O-][N+](=O)C(Br)(CO)CO

> <InChI Code>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <InChI Key>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10115
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10115

> <CASRN>
52-86-8

> <Name>
Haloperidol

> <Canonical>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <InChI Key>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17883
  -INDIGO-02281413432D

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 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
17883

> <CASRN>
5216-25-1

> <Name>
4-Chlorobenzotrichloride

> <Canonical>
Clc1ccc(cc1)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

> <InChI Key>
LVZPKYYPPLUECL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10298
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10298

> <CASRN>
52225-20-4

> <Name>
dl-alpha-Tocopheryl acetate

> <Canonical>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(O1)c(C)c(C)c(OC(C)=O)c2C

> <InChI Code>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

> <InChI Key>
ZAKOWWREFLAJOT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22438
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 24  4  0  0  0  0
 33 34  1  0  0  0  0
 22 35  4  0  0  0  0
 35 15  4  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  3  0  0  0  0
 14 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41  1  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 41 47  1  0  0  0  0
M  END
> <CERAPP_ID>
22438

> <CASRN>
52315-07-8

> <Name>
Cypermethrin

> <Canonical>
CC1(C)C(C1C=C(Cl)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1

> <InChI Code>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

> <InChI Key>
KAATUXNTWXVJKI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17890
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   -3.2001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <CERAPP_ID>
17890

> <CASRN>
5234-68-4

> <Name>
Carboxin

> <Canonical>
CC1OCCSC=1C(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <InChI Key>
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14024
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
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 17 10  4  0  0  0  0
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 21  1  1  0  0  0  0
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 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  1  4  0  0  0  0
M  END
> <CERAPP_ID>
14024

> <CASRN>
525-79-1

> <Name>
Kinetin

> <Canonical>
C(Nc1:[nH]:c:[n]:c2:[n]:c:[n]:c-2:1)c1ccco1

> <InChI Code>
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

> <InChI Key>
QANMHLXAZMSUEX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14030
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
14030

> <CASRN>
526-75-0

> <Name>
2,3-Dimethylphenol

> <Canonical>
Cc1cccc(O)c1C

> <InChI Code>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

> <InChI Key>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22462
  -INDIGO-02281413432D

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  1 46  1  0  0  0  0
M  END
> <CERAPP_ID>
22462

> <CASRN>
52645-53-1

> <Name>
Permethrin

> <Canonical>
CC1(C)C(C1C=C(Cl)Cl)C(=O)OCc1cccc(c1)Oc1ccccc1

> <InChI Code>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <InChI Key>
RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14037
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14037

> <CASRN>
527-60-6

> <Name>
2,4,6-Trimethylphenol

> <Canonical>
Cc1cc(C)c(O)c(C)c1

> <InChI Code>
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

> <InChI Key>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26113
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26113

> <CASRN>
527680-56-4

> <Name>
PHA-00568487

> <Canonical>
O=C(NC1CN2CCC1CC2)c1ccc2OCCOc2c1

> <InChI Code>
InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)

> <InChI Key>
LUVXHMJTVXZFPD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14040
  -INDIGO-02281413432D

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    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 O   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
M  CHG  4   1  -1   2   1  13   1  14  -1
M  END
> <CERAPP_ID>
14040

> <CASRN>
528-29-0

> <Name>
1,2-Dinitrobenzene

> <Canonical>
[O-][N+](=O)c1ccccc1[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H

> <InChI Key>
IZUKQUVSCNEFMJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22470
  -INDIGO-02281413432D

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  7 10  1  0  0  0  0
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  7 14  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
  6 18  2  0  0  0  0
  5 19  1  0  0  0  0
  4 20  4  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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  1 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
M  CHG  2  25   1  27  -1
M  END
> <CERAPP_ID>
22470

> <CASRN>
52806-53-8

> <Name>
Hydroxyflutamide

> <Canonical>
CC(C)(O)C(=O)Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F

> <InChI Code>
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)

> <InChI Key>
YPQLFJODEKMJEF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22471
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22471

> <CASRN>
52918-63-5

> <Name>
Deltamethrin

> <Canonical>
CC1(C)C(C1C=C(Br)Br)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1

> <InChI Code>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

> <InChI Key>
OWZREIFADZCYQD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10134
  -INDIGO-02281413432D

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  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
10134

> <CASRN>
53-70-3

> <Name>
Dibenz(a,h)anthracene

> <Canonical>
c1c2c3ccccc3ccc2cc2c3ccccc3ccc21

> <InChI Code>
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

> <InChI Key>
LHRCREOYAASXPZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10137
  -INDIGO-02281413432D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    3.1911    2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    1.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 14  5  4  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 17  4  0  0  0  0
 28 29  4  0  0  0  0
 29  2  4  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 19 37  1  0  0  0  0
 18 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
10137

> <CASRN>
53-86-1

> <Name>
Indomethacin

> <Canonical>
Cc1c(CC(O)=O)c2cc(ccc2[n]1C(=O)c1ccc(Cl)cc1)OC

> <InChI Code>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <InChI Key>
CGIGDMFJXJATDK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22483
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    2.7712    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
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 18 20  4  0  0  0  0
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 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <CERAPP_ID>
22483

> <CASRN>
53112-28-0

> <Name>
Pyrimethanil

> <Canonical>
Cc1cc(C)[n]c(Nc2ccccc2)[n]1

> <InChI Code>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

> <InChI Key>
ZLIBICFPKPWGIZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17910
  -INDIGO-02281413432D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.2000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2000   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18  2  4  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
 12 24  4  0  0  0  0
 24  1  4  0  0  0  0
 24  6  4  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <CERAPP_ID>
17910

> <CASRN>
5315-79-7

> <Name>
1-Hydroxypyrene

> <Canonical>
Oc1ccc2ccc3cccc4ccc1c2c34

> <InChI Code>
InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

> <InChI Key>
BIJNHUAPTJVVNQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14073
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   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
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
14073

> <CASRN>
532-27-4

> <Name>
2-Chloroacetophenone

> <Canonical>
O=C(CCl)c1ccccc1

> <InChI Code>
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <InChI Key>
IMACFCSSMIZSPP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
20281
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
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   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0508   -0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
20281

> <CASRN>
53219-21-9

> <Name>
7-Octen-2-ol, 2-methyl-6-methylene-, dihydro deriv.

> <Canonical>
CC(CCCC(C)(C)O)C=C

> <InChI Code>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3

> <InChI Key>
XSNQECSCDATQEL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14084
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -2.4000    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  1 25  2  0  0  0  0
M  END
> <CERAPP_ID>
14084

> <CASRN>
533-23-3

> <Name>
2,4-D-ethyl ester

> <Canonical>
CCOC(=O)COc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C10H10Cl2O3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3

> <InChI Key>
JSLBZIVMVVHMDJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14090
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14090

> <CASRN>
533-74-4

> <Name>
Dazomet

> <Canonical>
CN1CSC(=S)N(C)C1

> <InChI Code>
InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3

> <InChI Key>
QAYICIQNSGETAS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17923
  -INDIGO-02281413432D

 63 62  0  0  0  0  0  0  0  0999 V2000
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  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 36 47  1  0  0  0  0
 36 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
  4 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
M  END
> <CERAPP_ID>
17923

> <CASRN>
5333-42-6

> <Name>
2-Octyl-1-dodecanol

> <Canonical>
CCCCCCCCCCC(CO)CCCCCCCC

> <InChI Code>
InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3

> <InChI Key>
LEACJMVNYZDSKR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14094
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 S   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  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
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
M  END
> <CERAPP_ID>
14094

> <CASRN>
534-13-4

> <Name>
N,N'-Dimethylthiourea

> <Canonical>
CNC(=S)NC

> <InChI Code>
InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

> <InChI Key>
VLCDUOXHFNUCKK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14100
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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
  3  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  4   4   1   6  -1  10   1  12  -1
M  END
> <CERAPP_ID>
14100

> <CASRN>
534-52-1

> <Name>
2-Methyl-4,6-dinitrophenol

> <Canonical>
Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

> <InChI Key>
ZXVONLUNISGICL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22550
  -INDIGO-02281413432D

102102  0  0  0  0  0  0  0  0999 V2000
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   18.3998    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2001   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4003   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9998   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5998   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1999   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7999   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9760    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4003   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4003    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 99100  1  0  0  0  0
 99101  4  0  0  0  0
101  1  4  0  0  0  0
101102  1  0  0  0  0
M  END
> <CERAPP_ID>
22550

> <CASRN>
53894-23-8

> <Name>
Triisononyl trimellitate

> <Canonical>
CC(C)CCCCCCOC(=O)c1ccc(cc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C

> <InChI Code>
InChI=1S/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3

> <InChI Key>
YPDXSCXISVYHOB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17938
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
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    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <CERAPP_ID>
17938

> <CASRN>
5392-40-5

> <Name>
3,7-Dimethyl-2,6-octadienal

> <Canonical>
CC(C)=CCCC(C)=CC=O

> <InChI Code>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

> <InChI Key>
WTEVQBCEXWBHNA-JXMROGBWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17939
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.1890    1.0707    0.0000 N   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
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   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3126   -2.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    2.6619    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
17939

> <CASRN>
5394-36-5

> <Name>
5-Ethyl-5-methylhydantoin

> <Canonical>
CCC1(C)NC(=O)NC1=O

> <InChI Code>
InChI=1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)

> <InChI Key>
VSJRBQDMBFFHMC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10152
  -INDIGO-02281413432D

 52 54  0  0  0  0  0  0  0  0999 V2000
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   16.6277   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5424   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4709    2.4001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   13.8563    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  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  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 23 24  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
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 22 37  1  0  0  0  0
 21 38  1  0  0  0  0
 18 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 13  4  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 10 46  4  0  0  0  0
 46 47  4  0  0  0  0
 47  7  4  0  0  0  0
 47 48  4  0  0  0  0
 48  1  4  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  9 52  1  0  0  0  0
M  END
> <CERAPP_ID>
10152

> <CASRN>
54-62-6

> <Name>
4-Aminofolic acid

> <Canonical>
Nc1[n]c2[n]cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)[n]c2c(N)[n]1

> <InChI Code>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

> <InChI Key>
TVZGACDUOSZQKY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10156
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  8  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
10156

> <CASRN>
54-85-3

> <Name>
Isoniazid

> <Canonical>
NNC(=O)c1cc[n]cc1

> <InChI Code>
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)

> <InChI Key>
QRXWMOHMRWLFEY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14146
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
    5.5999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.7713    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
  1 29  2  0  0  0  0
M  END
> <CERAPP_ID>
14146

> <CASRN>
540-18-1

> <Name>
Pentyl butyrate

> <Canonical>
CCCC(=O)OCCCCC

> <InChI Code>
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

> <InChI Key>
CFNJLPHOBMVMNS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14157
  -INDIGO-02281413432D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.3857    3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 O   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
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <CERAPP_ID>
14157

> <CASRN>
540-88-5

> <Name>
tert-Butyl acetate

> <Canonical>
CC(=O)OC(C)(C)C

> <InChI Code>
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

> <InChI Key>
WMOVHXAZOJBABW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17950
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.0285    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    3.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    3.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3312    0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -1.7813    0.0000 H   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
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 13  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <CERAPP_ID>
17950

> <CASRN>
5407-98-7

> <Name>
Cyclobutyl phenyl ketone

> <Canonical>
O=C(C1CCC1)c1ccccc1

> <InChI Code>
InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

> <InChI Key>
MVEBDOSCXOQNAR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14159
  -INDIGO-02281413432D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.8944    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    3.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    4.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    6.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    5.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    3.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    2.8944    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    5.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    5.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0273    3.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    4.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -0.0001    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    0.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5978    1.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -0.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217   -1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -1.7888    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -4.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -3.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -3.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -4.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -4.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.1116    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  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 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
> <CERAPP_ID>
14159

> <CASRN>
541-02-6

> <Name>
D5

> <Canonical>
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

> <InChI Code>
InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3

> <InChI Key>
XMSXQFUHVRWGNA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14170
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Cl  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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
14170

> <CASRN>
541-73-1

> <Name>
1,3-Dichlorobenzene

> <Canonical>
Clc1cc(Cl)ccc1

> <InChI Code>
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

> <InChI Key>
ZPQOPVIELGIULI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14186
  -INDIGO-02281413432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.4944    1.5217    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
   -1.4617    0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -2.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    2.8161    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  1  2  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
14186

> <CASRN>
542-92-7

> <Name>
1,3-Cyclopentadiene

> <Canonical>
C1C=CC=C1

> <InChI Code>
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2

> <InChI Key>
ZSWFCLXCOIISFI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17964
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  8  4  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  END
> <CERAPP_ID>
17964

> <CASRN>
5437-45-6

> <Name>
Benzyl bromoacetate

> <Canonical>
O=C(CBr)OCc1ccccc1

> <InChI Code>
InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

> <InChI Key>
JHVLLYQQQYIWKX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14203
  -INDIGO-02281413432D

 44 43  0  0  0  0  0  0  0  0999 V2000
   12.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    1.3856    0.0000 H   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
  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <CERAPP_ID>
14203

> <CASRN>
544-63-8

> <Name>
Myristic acid

> <Canonical>
CCCCCCCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <InChI Key>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14205
  -INDIGO-02281413432D

 50 49  0  0  0  0  0  0  0  0999 V2000
  -11.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
14205

> <CASRN>
544-76-3

> <Name>
Hexadecane

> <Canonical>
CCCCCCCCCCCCCCCC

> <InChI Code>
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

> <InChI Key>
DCAYPVUWAIABOU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10164
  -INDIGO-02281413432D

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  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
10164

> <CASRN>
55-18-5

> <Name>
N-Nitrosodiethylamine

> <Canonical>
CCN(CC)N=O

> <InChI Code>
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

> <InChI Key>
WBNQDOYYEUMPFS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10168
  -INDIGO-02281413432D

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  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 26 29  1  0  0  0  0
 25 30  4  0  0  0  0
 30 14  4  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <CERAPP_ID>
10168

> <CASRN>
55-38-9

> <Name>
Fenthion

> <Canonical>
Cc1cc(ccc1SC)OP(=S)(OC)OC

> <InChI Code>
InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

> <InChI Key>
PNVJTZOFSHSLTO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14229
  -INDIGO-02281413432D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 10  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
14229

> <CASRN>
550-44-7

> <Name>
N-Methylphthalimide

> <Canonical>
CN1C(=O)c2ccccc2C1=O

> <InChI Code>
InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3

> <InChI Key>
ZXLYYQUMYFHCLQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
14242
  -INDIGO-02281413432D

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 11 13  4  0  0  0  0
 13  3  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16  2  1  0  0  0  0
 10 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <CERAPP_ID>
14242

> <CASRN>
552-30-7

> <Name>
Trimellitic anhydride

> <Canonical>
OC(=O)c1cc2c(cc1)C(=O)OC2=O

> <InChI Code>
InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)

> <InChI Key>
SRPWOOOHEPICQU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22645
  -INDIGO-02281413432D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   -0.0473   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5473   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -3.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  2  4  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 21 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <CERAPP_ID>
22645

> <CASRN>
55219-65-3

> <Name>
Triadimenol

> <Canonical>
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

> <InChI Key>
BAZVSMNPJJMILC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22651
  -INDIGO-02281413432D

 58 59  0  0  0  0  0  0  0  0999 V2000
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 22 33  1  0  0  0  0
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  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 46 48  1  0  0  0  0
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 45 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 36  4  0  0  0  0
 55 43  4  0  0  0  0
 44 56  1  0  0  0  0
 44 57  1  0  0  0  0
  1 58  2  0  0  0  0
M  END
> <CERAPP_ID>
22651

> <CASRN>
55285-14-8

> <Name>
Carbosulfan

> <Canonical>
CN(SN(CCCC)CCCC)C(=O)Oc1cccc2CC(C)(C)Oc21

> <InChI Code>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <InChI Key>
JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22652
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    0.3572    3.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  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
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
> <CERAPP_ID>
22652

> <CASRN>
55290-64-7

> <Name>
Dimethipin

> <Canonical>
CC1=C(C)S(=O)(=O)CCS1(=O)=O

> <InChI Code>
InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3

> <InChI Key>
PHVNLLCAQHGNKU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14253
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    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
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   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  7  4  0  0  0  0
 15 16  1  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <CERAPP_ID>
14253

> <CASRN>
553-26-4

> <Name>
4,4'-Bipyridine

> <Canonical>
c1c[n]ccc1-c1cc[n]cc1

> <InChI Code>
InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H

> <InChI Key>
MWVTWFVJZLCBMC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22654
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   -4.1569    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <CERAPP_ID>
22654

> <CASRN>
55335-06-3

> <Name>
Triclopyr

> <Canonical>
OC(=O)COc1[n]c(Cl)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

> <InChI Key>
REEQLXCGVXDJSQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10837
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
M  END
> <CERAPP_ID>
10837

> <CASRN>
5536-61-8

> <Name>
Sodium methacrylate

> <Canonical>
CC(=C)C(O)=O

> <InChI Code>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

> <InChI Key>
CERQOIWHTDAKMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22657
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
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   -2.7714    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <CERAPP_ID>
22657

> <CASRN>
55406-53-6

> <Name>
3-Iodo-2-propynyl-N-butylcarbamate

> <Canonical>
CCCCNC(=O)OCC#CI

> <InChI Code>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <InChI Key>
WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22660
  -INDIGO-02281413432D

 48 49  0  0  0  0  0  0  0  0999 V2000
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 45 47  4  0  0  0  0
 47 38  4  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <CERAPP_ID>
22660

> <CASRN>
55512-33-9

> <Name>
Pyridate

> <Canonical>
CCCCCCCCSC(=O)Oc1cc(Cl)[n][n]c1-c1ccccc1

> <InChI Code>
InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3

> <InChI Key>
JTZCTMAVMHRNTR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21685
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -1.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
21685

> <CASRN>
55589-62-3

> <Name>
Acesulfame potassium

> <Canonical>
CC1=CC(=O)NS(=O)(=O)O1

> <InChI Code>
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

> <InChI Key>
YGCFIWIQZPHFLU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14284
  -INDIGO-02281413432D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.0070   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.5472    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
    0.8001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.0660    0.0000 H   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  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
14284

> <CASRN>
556-52-5

> <Name>
Glycidol

> <Canonical>
OCC1CO1

> <InChI Code>
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2

> <InChI Key>
CTKINSOISVBQLD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14285
  -INDIGO-02281413432D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 H   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
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <CERAPP_ID>
14285

> <CASRN>
556-61-6

> <Name>
Methyl isothiocyanate

> <Canonical>
CN=C=S

> <InChI Code>
InChI=1S/C2H3NS/c1-3-2-4/h1H3

> <InChI Key>
LGDSHSYDSCRFAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14286
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.8001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.7997    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    3.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    4.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    4.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    4.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    2.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    4.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.5457    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087    1.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080   -2.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -3.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -2.3455    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -5.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -5.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -4.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -4.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -3.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -5.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -2.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    0.9919    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  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 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <CERAPP_ID>
14286

> <CASRN>
556-67-2

> <Name>
Octamethylcyclotetrasiloxane

> <Canonical>
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

> <InChI Code>
InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3

> <InChI Key>
HMMGMWAXVFQUOA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22690
  -INDIGO-02281413432D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.3138   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 O   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  4  0  0  0  0
 22  3  4  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 25  4  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  1 39  2  0  0  0  0
M  END
> <CERAPP_ID>
22690

> <CASRN>
55814-41-0

> <Name>
Mepronil

> <Canonical>
Cc1ccccc1C(=O)Nc1cc(ccc1)OC(C)C

> <InChI Code>
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

> <InChI Key>
BCTQJXQXJVLSIG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22700
  -INDIGO-02281413432D

 45 44  0  0  0  0  0  0  0  0999 V2000
    4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5857    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3857    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.1856    0.0000 H   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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  6 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
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
  6 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  4 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <CERAPP_ID>
22700

> <CASRN>
55934-93-5

> <Name>
Tripropylene glycol butyl ether

> <Canonical>
CC(COC(O)CC)OC(CC)OCCCC

> <InChI Code>
InChI=1S/C13H28O4/c1-5-8-9-15-13(7-3)17-11(4)10-16-12(14)6-2/h11-14H,5-10H2,1-4H3

> <InChI Key>
RNFAKTRFMQEEQE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18025
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
  1 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  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
 12 23  2  0  0  0  0
M  END
> <CERAPP_ID>
18025

> <CASRN>
5598-13-0

> <Name>
Chlorpyrifos-methyl

> <Canonical>
COP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OC

> <InChI Code>
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

> <InChI Key>
HRBKVYFZANMGRE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18026
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    1.3857    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 12 21  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 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 12 29  2  0  0  0  0
M  END
> <CERAPP_ID>
18026

> <CASRN>
5598-15-2

> <Name>
Chlorpyrifos oxon

> <Canonical>
CCOP(=O)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC

> <InChI Code>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <InChI Key>
OTMOUPHCTWPNSL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10182
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0001    2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11  1  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <CERAPP_ID>
10182

> <CASRN>
56-04-2

> <Name>
6-Methyl-2-thiouracil

> <Canonical>
CC1CC(=O)NC(=S)N=1

> <InChI Code>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H2,1H3,(H,7,8,9)

> <InChI Key>
VDIAYBNYJCMVED-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10198
  -INDIGO-02281413432D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 20  4  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <CERAPP_ID>
10198

> <CASRN>
56-38-2

> <Name>
Parathion

> <Canonical>
CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)OCC

> <InChI Code>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <InChI Key>
LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10208
  -INDIGO-02281413432D

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.3856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9857    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001    3.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3856    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.1857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   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  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  8 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 25  2  0  0  0  0
  6 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  3  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32  2  2  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 35  1  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
M  END
> <CERAPP_ID>
10208

> <CASRN>
56-72-4

> <Name>
Coumaphos

> <Canonical>
CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC

> <InChI Code>
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

> <InChI Key>
BXNANOICGRISHX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10210
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
10210

> <CASRN>
56-81-5

> <Name>
Glycerol

> <Canonical>
OC(CO)CO

> <InChI Code>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <InChI Key>
PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21425
  -INDIGO-02281413432D

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    3.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    5.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    1.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    4.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    2.3035    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  1 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
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
21425

> <CASRN>
56375-79-2

> <Name>
N,N-Dibutyl-N-methylbutan-1-aminium chloride

> <Canonical>
C[N+](CCCC)(CCCC)CCCC

> <InChI Code>
InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1

> <InChI Key>
HJHUXWBTVVFLQI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10221
  -INDIGO-02281413432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
10221

> <CASRN>
57-06-7

> <Name>
Oil of mustard

> <Canonical>
C=CCN=C=S

> <InChI Code>
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

> <InChI Key>
ZOJBYZNEUISWFT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10227
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <CERAPP_ID>
10227

> <CASRN>
57-13-6

> <Name>
Urea

> <Canonical>
NC(N)=O

> <InChI Code>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

> <InChI Key>
XSQUKJJJFZCRTK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10228
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
M  END
> <CERAPP_ID>
10228

> <CASRN>
57-14-7

> <Name>
1,1-Dimethylhydrazine

> <Canonical>
CN(C)N

> <InChI Code>
InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3

> <InChI Key>
RHUYHJGZWVXEHW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10005
  -INDIGO-02281413432D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 O   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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5857   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -4.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   -2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    0.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    1.9848    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11  2  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 19  4  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <CERAPP_ID>
10005

> <CASRN>
57-30-7

> <Name>
Phenobarbital sodium

> <Canonical>
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O

> <InChI Code>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <InChI Key>
DDBREPKUVSBGFI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10237
  -INDIGO-02281413432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.8473    0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    3.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    3.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    1.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.7379    0.0000 H   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
   -1.1890   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -4.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9405   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -2.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -5.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -5.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.2338    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 21  4  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <CERAPP_ID>
10237

> <CASRN>
57-41-0

> <Name>
5,5-Diphenylhydantoin

> <Canonical>
O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

> <InChI Key>
CXOFVDLJLONNDW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10243
  -INDIGO-02281413432D

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    3.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    2.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    0.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -5.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4933   -3.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4261   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    3.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -0.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2420   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -2.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -3.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -4.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -1.9561    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  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
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25  8  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  8 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42  1  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <CERAPP_ID>
10243

> <CASRN>
57-50-1

> <Name>
Sucrose

> <Canonical>
OC1C(OC(CO)C(O)C1O)OC1(CO)OC(CO)C(O)C1O

> <InChI Code>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2

> <InChI Key>
CZMRCDWAGMRECN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10245
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -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
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
10245

> <CASRN>
57-55-6

> <Name>
1,2-Propylene glycol

> <Canonical>
CC(O)CO

> <InChI Code>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <InChI Key>
DNIAPMSPPWPWGF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10254
  -INDIGO-02281413432D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.8706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -3.5561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -3.6944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.2006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.3994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    2.0944    0.0000 Cl  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
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    2.0469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.9405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -2.5405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.2706    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16  1  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <CERAPP_ID>
10254

> <CASRN>
57-74-9

> <Name>
Chlordane

> <Canonical>
ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl

> <InChI Code>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

> <InChI Key>
BIWJNBZANLAXMG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11999
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -0.0000    0.0000 N   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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11999

> <CASRN>
5700-49-2

> <Name>
1,2-Ethanediamine dihydriodide

> <Canonical>
NCCN

> <InChI Code>
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2

> <InChI Key>
PIICEJLVQHRZGT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14338
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  4  0  0  0  0
 16  1  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
14338

> <CASRN>
571-58-4

> <Name>
1,4-Dimethylnaphthalene

> <Canonical>
Cc1ccc(C)c2ccccc12

> <InChI Code>
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

> <InChI Key>
APQSQLNWAIULLK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14350
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  4  0  0  0  0
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 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14350

> <CASRN>
576-26-1

> <Name>
2,6-Dimethylphenol

> <Canonical>
Cc1cccc(C)c1O

> <InChI Code>
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

> <InChI Key>
NXXYKOUNUYWIHA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12840
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12840

> <CASRN>
577-11-7

> <Name>
Docusate sodium

> <Canonical>
CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S(O)(=O)=O)CCCC

> <InChI Code>
InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

> <InChI Key>
HNSDLXPSAYFUHK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22836
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22836

> <CASRN>
57837-19-1

> <Name>
Metalaxyl

> <Canonical>
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C

> <InChI Code>
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3

> <InChI Key>
ZQEIXNIJLIKNTD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14363
  -INDIGO-02281413432D

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    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   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
  2  4  1  0  0  0  0
  1  5  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  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
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <CERAPP_ID>
14363

> <CASRN>
579-66-8

> <Name>
2,6-Diethylaniline

> <Canonical>
CCc1cccc(CC)c1N

> <InChI Code>
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3

> <InChI Key>
FOYHNROGBXVLLX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22842
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  1  4  2  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  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
 13 14  2  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <CERAPP_ID>
22842

> <CASRN>
57966-95-7

> <Name>
Cymoxanil

> <Canonical>
CCNC(=O)NC(=O)C(C#N)=NOC

> <InChI Code>
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+

> <InChI Key>
XERJKGMBORTKEO-VZUCSPMQSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10266
  -INDIGO-02281413432D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.7713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.2706    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.9239   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.5650    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.7380   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.1179    0.0000 H   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
  3  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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  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
 18 23  4  0  0  0  0
 23  2  1  0  0  0  0
 23 15  4  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <CERAPP_ID>
10266

> <CASRN>
58-08-2

> <Name>
Caffeine

> <Canonical>
CN1C(=O)c2c([n]c[n]2C)N(C)C1=O

> <InChI Code>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

> <InChI Key>
RYYVLZVUVIJVGH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10267
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.0778    2.9613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.5713    0.0000 H   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
    1.5756    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -1.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    1.9195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    3.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    2.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  4  0  0  0  0
 17  2  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 18  4  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10267

> <CASRN>
58-14-0

> <Name>
Pyrimethamine

> <Canonical>
CCc1[n]c(N)[n]c(N)c1-c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

> <InChI Key>
WKSAUQYGYAYLPV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10283
  -INDIGO-02281413432D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -3.9650    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.5383   -4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.6706    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -5.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -5.1540    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19  1  1  0  0  0  0
 19 15  4  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <CERAPP_ID>
10283

> <CASRN>
58-55-9

> <Name>
Theophylline

> <Canonical>
CN1C(=O)c2[nH]c[n]c2N(C)C1=O

> <InChI Code>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <InChI Key>
ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10284
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.5999    2.7713    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  4  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 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
> <CERAPP_ID>
10284

> <CASRN>
58-56-0

> <Name>
Pyridoxine hydrochloride

> <Canonical>
Cc1[n]cc(CO)c(CO)c1O

> <InChI Code>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <InChI Key>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10292
  -INDIGO-02281413432D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   -0.5473    1.5035    0.0000 H   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
  3  4  1  0  0  0  0
  3  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26  5  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28  2  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <CERAPP_ID>
10292

> <CASRN>
58-85-5

> <Name>
Biotin

> <Canonical>
OC(=O)CCCCC1SCC2NC(=O)NC21

> <InChI Code>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

> <InChI Key>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10293
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6257    0.3572    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
10293

> <CASRN>
58-86-6

> <Name>
D-Xylose

> <Canonical>
OC1COC(O)C(O)C1O

> <InChI Code>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

> <InChI Key>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10296
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.7035    1.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    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
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  3  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  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
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 14 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  2  1  0  0  0  0
 23 10  4  0  0  0  0
 11 24  1  0  0  0  0
  2 25  2  0  0  0  0
M  END
> <CERAPP_ID>
10296

> <CASRN>
58-93-5

> <Name>
Hydrochlorothiazide

> <Canonical>
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O

> <InChI Code>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

> <InChI Key>
JZUFKLXOESDKRF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14375
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
14375

> <CASRN>
583-78-8

> <Name>
2,5-Dichlorophenol

> <Canonical>
Oc1cc(Cl)ccc1Cl

> <InChI Code>
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

> <InChI Key>
RANCECPPZPIPNO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22861
  -INDIGO-02281413432D

 57 57  0  0  0  0  0  0  0  0999 V2000
    4.2749   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
22861

> <CASRN>
58394-64-2

> <Name>
Benzyloctyl adipate

> <Canonical>
CCCCC(COC(=O)CCCCC(=O)OCc1ccccc1)CC

> <InChI Code>
InChI=1S/C21H32O4/c1-3-5-11-18(4-2)16-24-20(22)14-9-10-15-21(23)25-17-19-12-7-6-8-13-19/h6-8,12-13,18H,3-5,9-11,14-17H2,1-2H3

> <InChI Key>
OOUQSWGHJPCRLI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14378
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14378

> <CASRN>
584-13-4

> <Name>
4-Amino-1,2,4-triazole

> <Canonical>
N[n]1c[n][n]c1

> <InChI Code>
InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2

> <InChI Key>
FMCUPJKTGNBGEC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14379
  -INDIGO-02281413432D

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 29 14  1  0  0  0  0
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 36  1  1  0  0  0  0
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 36 48  1  0  0  0  0
M  END
> <CERAPP_ID>
14379

> <CASRN>
584-79-2

> <Name>
Allethrin

> <Canonical>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <InChI Code>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <InChI Key>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14380
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  6 10  4  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 12 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14380

> <CASRN>
584-84-9

> <Name>
Toluene-2,4-diisocyanate

> <Canonical>
Cc1ccc(cc1N=C=O)N=C=O

> <InChI Code>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

> <InChI Key>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22864
  -INDIGO-02281413432D

 35 34  0  0  0  0  0  0  0  0999 V2000
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    8.5268   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1026   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6496   -2.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2005   -0.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
22864

> <CASRN>
58430-94-7

> <Name>
3,5,5-Trimethylhexyl acetate

> <Canonical>
CC(CC(C)(C)C)CCOC(C)=O

> <InChI Code>
InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3

> <InChI Key>
DGKXDLCVQSQVBC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18102
  -INDIGO-02281413432D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    8.3138   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    2.4001    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  4  0  0  0  0
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 31 16  4  0  0  0  0
 31 32  1  0  0  0  0
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 13 34  4  0  0  0  0
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 36  5  4  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <CERAPP_ID>
18102

> <CASRN>
5850-86-2

> <Name>
C.I. Acid orange 8, monosodium salt

> <Canonical>
Cc1cc(ccc1N=Nc1c2ccccc2ccc1O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C17H14N2O4S/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20/h2-10,20H,1H3,(H,21,22,23)/b19-18+

> <InChI Key>
FEACTMUAXQJDBH-VHEBQXMUSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14386
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    3.1999   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  2  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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 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
 25  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
14386

> <CASRN>
586-62-9

> <Name>
Terpinolene

> <Canonical>
CC(C)=C1CC=C(C)CC1

> <InChI Code>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3

> <InChI Key>
MOYAFQVGZZPNRA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14393
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    5.6000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14393

> <CASRN>
587-65-5

> <Name>
2-Chloro-N-phenylacetamide

> <Canonical>
O=C(CCl)Nc1ccccc1

> <InChI Code>
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

> <InChI Key>
VONWPEXRCLHKRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18109
  -INDIGO-02281413432D

 35 34  0  0  0  0  0  0  0  0999 V2000
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    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 11 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
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  3 29  1  0  0  0  0
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  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
18109

> <CASRN>
5870-93-9

> <Name>
Heptyl butanoate

> <Canonical>
CCCCCCCOC(=O)CCC

> <InChI Code>
InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

> <InChI Key>
JPQHLIYIQARLQM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21422
  -INDIGO-02281413432D

 54 54  0  0  0  0  0  0  0  0999 V2000
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
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 28 42  1  0  0  0  0
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 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 26 46  1  0  0  0  0
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 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  END
> <CERAPP_ID>
21422

> <CASRN>
58846-77-8

> <Name>
Decyl beta-D-glucopyranoside

> <Canonical>
CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O

> <InChI Code>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3

> <InChI Key>
JDRSMPFHFNXQRB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14406
  -INDIGO-02281413432D

 55 54  0  0  0  0  0  0  0  0999 V2000
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   16.7999   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0002   -1.3857    0.0000 O   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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  0  0  0  0
 44 52  1  0  0  0  0
 43 53  1  0  0  0  0
 43 54  1  0  0  0  0
  1 55  2  0  0  0  0
M  END
> <CERAPP_ID>
14406

> <CASRN>
589-68-4

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

> <Canonical>
CCCCCCCCCCCCCC(=O)OCC(O)CO

> <InChI Code>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3

> <InChI Key>
DCBSHORRWZKAKO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10306
  -INDIGO-02281413432D

 51 53  0  0  0  0  0  0  0  0999 V2000
   13.8562    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0133    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8562   -1.5999    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   12.4707   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    4.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    5.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997   -1.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993   -3.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    0.0000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   12.4707    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707   -4.0000    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  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  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 23 38  1  0  0  0  0
 22 39  1  0  0  0  0
 19 40  4  0  0  0  0
 40 41  1  0  0  0  0
 40 42  4  0  0  0  0
 42 14  4  0  0  0  0
 42 43  1  0  0  0  0
 13 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 11 47  4  0  0  0  0
 47 48  4  0  0  0  0
 48  8  4  0  0  0  0
 48 49  1  0  0  0  0
 49  1  1  0  0  0  0
 49 50  2  0  0  0  0
 10 51  1  0  0  0  0
M  END
> <CERAPP_ID>
10306

> <CASRN>
59-30-3

> <Name>
Folic acid

> <Canonical>
NC1Nc2[n]cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)[n]c2C(=O)N=1

> <InChI Code>
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)

> <InChI Key>
OVBPIULPVIDEAO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10310
  -INDIGO-02281413432D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.3857    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 O   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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    6.9283   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    6.9283   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  4  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 22  4  0  0  0  0
 28 29  4  0  0  0  0
 29 18  4  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <CERAPP_ID>
10310

> <CASRN>
59-40-5

> <Name>
Sulfaquinoxaline

> <Canonical>
Nc1ccc(cc1)S(=O)(=O)Nc1c[n]c2ccccc2[n]1

> <InChI Code>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

> <InChI Key>
NHZLNPMOSADWGC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10157
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12  4  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
10157

> <CASRN>
59-67-6

> <Name>
Nicotinic acid

> <Canonical>
OC(=O)c1ccc[n]c1

> <InChI Code>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

> <InChI Key>
PVNIIMVLHYAWGP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10325
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.2182    1.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    1.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    3.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  4  0  0  0  0
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  8  9  1  0  0  0  0
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  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  4  4  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
10325

> <CASRN>
59-87-0

> <Name>
Nitrofurazone

> <Canonical>
NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

> <InChI Key>
IAIWVQXQOWNYOU-FPYGCLRLSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18118
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23  1  2  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
> <CERAPP_ID>
18118

> <CASRN>
5902-51-2

> <Name>
Terbacil

> <Canonical>
CC1=NC(=O)N(C(=O)C1Cl)C(C)(C)C

> <InChI Code>
InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h6H,1-4H3

> <InChI Key>
FNEQOVOLKIIMTA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22898
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22898

> <CASRN>
59227-89-3

> <Name>
Laurocapram

> <Canonical>
CCCCCCCCCCCCN1CCCCCC1=O

> <InChI Code>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

> <InChI Key>
AXTGDCSMTYGJND-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14452
  -INDIGO-02281413432D

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  1  2  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
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M  END
> <CERAPP_ID>
14452

> <CASRN>
594-20-7

> <Name>
2,2-Dichloropropane

> <Canonical>
CC(C)(Cl)Cl

> <InChI Code>
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3

> <InChI Key>
ZEOVXNVKXIPWMS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22917
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
22917

> <CASRN>
59669-26-0

> <Name>
Thiodicarb

> <Canonical>
CN(SN(C)C(=O)ON=C(C)SC)C(=O)ON=C(C)SC

> <InChI Code>
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+

> <InChI Key>
XDOTVMNBCQVZKG-MKICQXMISA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22926
  -INDIGO-02281413432D

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 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
22926

> <CASRN>
59756-60-4

> <Name>
Fluridone

> <Canonical>
CN1C=C(C(=O)C(=C1)c1ccccc1)c1cc(ccc1)C(F)(F)F

> <InChI Code>
InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3

> <InChI Key>
YWBVHLJPRPCRSD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14475
  -INDIGO-02281413432D

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  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
14475

> <CASRN>
598-55-0

> <Name>
Methyl carbamate

> <Canonical>
COC(N)=O

> <InChI Code>
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)

> <InChI Key>
GTCAXTIRRLKXRU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14489
  -INDIGO-02281413432D

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 31  6  4  0  0  0  0
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 36 37  1  0  0  0  0
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  1 42  1  0  0  0  0
M  END
> <CERAPP_ID>
14489

> <CASRN>
599-79-1

> <Name>
Sulfasalazine

> <Canonical>
OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1cccc[n]1

> <InChI Code>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

> <InChI Key>
NCEXYHBECQHGNR-QZQOTICOSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10338
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -2.7713    0.0000 H   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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
10338

> <CASRN>
60-12-8

> <Name>
Benzeneethanol

> <Canonical>
OCCc1ccccc1

> <InChI Code>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <InChI Key>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10350
  -INDIGO-02281413432D

 52 51  0  0  0  0  0  0  0  0999 V2000
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   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1998   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3999   -4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2002    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2002   -1.3857    0.0000 O   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
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 10 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  2  0  0  0  0
M  END
> <CERAPP_ID>
10350

> <CASRN>
60-33-3

> <Name>
Linoleic acid

> <Canonical>
CCCCCC=CCC=CCCCCCCCC(O)=O

> <InChI Code>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <InChI Key>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <Agonist>
0.0

> <Antagonist>
3.55E-4

> <Binding>
3.55E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
85032.6591194589

> <Binding (AC50)>
85032.6591194589

$$$$
10352
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 H   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
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <CERAPP_ID>
10352

> <CASRN>
60-35-5

> <Name>
Acetamide

> <Canonical>
CC(N)=O

> <InChI Code>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <InChI Key>
DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10356
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 22  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <CERAPP_ID>
10356

> <CASRN>
60-51-5

> <Name>
Dimethoate

> <Canonical>
CNC(=O)CSP(=S)(OC)OC

> <InChI Code>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

> <InChI Key>
MCWXGJITAZMZEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10357
  -INDIGO-02281413432D

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    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7712   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
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  9 17  1  0  0  0  0
  8 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 24  1  0  0  0  0
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 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  4  0  0  0  0
 42 43  1  0  0  0  0
 42 44  4  0  0  0  0
 44 45  1  0  0  0  0
 44 46  4  0  0  0  0
 46 47  1  0  0  0  0
 46 48  4  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  4  0  0  0  0
 51 41  4  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54  2  1  0  0  0  0
 54 33  1  0  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <CERAPP_ID>
10357

> <CASRN>
60-54-8

> <Name>
Tetracycline

> <Canonical>
CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)c2c1cccc2O)N(C)C

> <InChI Code>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)

> <InChI Key>
MUHBBHLZPHKTTR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10358
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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   -1.0218    2.6618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6617   -2.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.3710    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
 12  1  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <CERAPP_ID>
10358

> <CASRN>
60-56-0

> <Name>
Methimazole

> <Canonical>
CN1CC=NC1=S

> <InChI Code>
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2H,3H2,1H3

> <InChI Key>
IVAWMVACECMAGC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14498
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  4   7   1   9  -1  11   1  13  -1
M  END
> <CERAPP_ID>
14498

> <CASRN>
602-01-7

> <Name>
2,3-Dinitrotoluene

> <Canonical>
Cc1cccc(c1[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3

> <InChI Key>
DYSXLQBUUOPLBB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
22948
  -INDIGO-02281413432D

 39 41  0  0  0  0  0  0  0  0999 V2000
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   -1.0706    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3650   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6393    1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2919    2.8253    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    2.3220    5.2257    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.0964    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2943   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -1.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -4.3934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -2.8655    0.0000 Cl  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
  3  5  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18  1  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 20  4  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34 35  1  0  0  0  0
 34 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 29  4  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <CERAPP_ID>
22948

> <CASRN>
60207-90-1

> <Name>
Propiconazole

> <Canonical>
CCCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

> <InChI Key>
STJLVHWMYQXCPB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14515
  -INDIGO-02281413432D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3856    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5999    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
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   -2.4369    3.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365    3.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5131    1.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698   -1.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -2.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -2.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -5.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -6.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -4.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  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
 21 23  1  0  0  0  0
 23  5  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  2  4  0  0  0  0
 26 27  1  0  0  0  0
 20 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <CERAPP_ID>
14515

> <CASRN>
604-75-1

> <Name>
Oxazepam

> <Canonical>
OC1N=C(c2cc(Cl)ccc2NC1=O)c1ccccc1

> <InChI Code>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

> <InChI Key>
ADIMAYPTOBDMTL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14521
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    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
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  CHG  4   4   1   5  -1  14   1  15  -1
M  END
> <CERAPP_ID>
14521

> <CASRN>
606-20-2

> <Name>
2,6-Dinitrotoluene

> <Canonical>
Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3

> <InChI Key>
XTRDKALNCIHHNI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14546
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
14546

> <CASRN>
609-54-1

> <Name>
2,5-Dimethylbenzenesulfonic acid

> <Canonical>
Cc1cc(c(C)cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

> <InChI Key>
IRLYGRLEBKCYPY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10384
  -INDIGO-02281413432D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    1.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.1890    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -2.5322    0.5382    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -3.9179    1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
M  END
> <CERAPP_ID>
10384

> <CASRN>
61-82-5

> <Name>
Amitrole

> <Canonical>
Nc1[n]c[nH][n]1

> <InChI Code>
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

> <InChI Key>
KLSJWNVTNUYHDU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14559
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  3  0  0  0  0
M  END
> <CERAPP_ID>
14559

> <CASRN>
611-20-1

> <Name>
Benzonitrile, 2-hydroxy-

> <Canonical>
N#Cc1ccccc1O

> <InChI Code>
InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H

> <InChI Key>
CHZCERSEMVWNHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14563
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
> <CERAPP_ID>
14563

> <CASRN>
611-70-1

> <Name>
Isopropyl phenyl ketone

> <Canonical>
CC(C)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

> <InChI Key>
BSMGLVDZZMBWQB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14587
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 15 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
  1 28  2  0  0  0  0
M  END
> <CERAPP_ID>
14587

> <CASRN>
614-45-9

> <Name>
tert-Butyl perbenzoate

> <Canonical>
CC(C)(C)OOC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

> <InChI Key>
GJBRNHKUVLOCEB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18210
  -INDIGO-02281413432D

 40 40  0  0  0  0  0  0  0  0999 V2000
   12.8001   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    1.3856    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38  5  4  0  0  0  0
 38 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
18210

> <CASRN>
6149-03-7

> <Name>
Sodium 4-octylbenzenesulfonate

> <Canonical>
CCCCCCCCc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17)

> <InChI Key>
MSOTUIWEAQEETA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14606
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    2.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.4452    0.0000 H   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
   -1.0706   -1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    3.7566    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  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
 11  1  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
14606

> <CASRN>
616-45-5

> <Name>
2-Pyrrolidinone

> <Canonical>
O=C1CCCN1

> <InChI Code>
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

> <InChI Key>
HNJBEVLQSNELDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18221
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -5.5425    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
18221

> <CASRN>
6190-65-4

> <Name>
Deethylatrazine

> <Canonical>
CC(C)Nc1[n]c(N)[n]c(Cl)[n]1

> <InChI Code>
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

> <InChI Key>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10387
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  3  4  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <CERAPP_ID>
10387

> <CASRN>
62-23-7

> <Name>
4-Nitrobenzoic acid

> <Canonical>
[O-][N+](=O)c1ccc(cc1)C(O)=O

> <InChI Code>
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

> <InChI Key>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10398
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 N   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
   -1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <CERAPP_ID>
10398

> <CASRN>
62-56-6

> <Name>
Thiourea

> <Canonical>
NC(N)=S

> <InChI Code>
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

> <InChI Key>
UMGDCJDMYOKAJW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10401
  -INDIGO-02281413432D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   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
  3  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
  2  8  1  0  0  0  0
  8  9  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
  2 13  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 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <CERAPP_ID>
10401

> <CASRN>
62-73-7

> <Name>
Dichlorvos

> <Canonical>
COP(=O)(OC=C(Cl)Cl)OC

> <InChI Code>
InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

> <InChI Key>
OEBRKCOSUFCWJD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10402
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   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
   -1.6000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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  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
  1  8  1  0  0  0  0
M  END
> <CERAPP_ID>
10402

> <CASRN>
62-74-8

> <Name>
Sodium fluoroacetate

> <Canonical>
OC(=O)CF

> <InChI Code>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

> <InChI Key>
QEWYKACRFQMRMB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10403
  -INDIGO-02281413432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
10403

> <CASRN>
62-75-9

> <Name>
N-Nitrosodimethylamine

> <Canonical>
CN(C)N=O

> <InChI Code>
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3

> <InChI Key>
UMFJAHHVKNCGLG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14631
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  1  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14631

> <CASRN>
620-17-7

> <Name>
3-Ethylphenol

> <Canonical>
CCc1cccc(O)c1

> <InChI Code>
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

> <InChI Key>
HMNKTRSOROOSPP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14646
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7712   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <CERAPP_ID>
14646

> <CASRN>
621-64-7

> <Name>
N-Nitrosodipropylamine

> <Canonical>
CCCN(CCC)N=O

> <InChI Code>
InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3

> <InChI Key>
YLKFDHTUAUWZPQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14658
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.7713    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  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
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  3  4  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14658

> <CASRN>
622-97-9

> <Name>
4-Methylstyrene

> <Canonical>
Cc1ccc(C=C)cc1

> <InChI Code>
InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3

> <InChI Key>
JLBJTVDPSNHSKJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14687
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.9613    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 O   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
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.9814    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
14687

> <CASRN>
625-55-8

> <Name>
Isopropyl formate

> <Canonical>
CC(C)OC=O

> <InChI Code>
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3

> <InChI Key>
RMOUBSOVHSONPZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14696
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
14696

> <CASRN>
626-43-7

> <Name>
3,5-Dichloroaniline

> <Canonical>
Nc1cc(Cl)cc(Cl)c1

> <InChI Code>
InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

> <InChI Key>
UQRLKWGPEVNVHT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14710
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.6000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  2  0  0  0  0
  1  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
14710

> <CASRN>
627-93-0

> <Name>
Dimethyl adipate

> <Canonical>
COC(=O)CCCCC(=O)OC

> <InChI Code>
InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

> <InChI Key>
UDSFAEKRVUSQDD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14715
  -INDIGO-02281413432D

 23 22  0  0  0  0  0  0  0  0999 V2000
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
> <CERAPP_ID>
14715

> <CASRN>
628-63-7

> <Name>
Pentyl acetate

> <Canonical>
CCCCCOC(C)=O

> <InChI Code>
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

> <InChI Key>
PGMYKACGEOXYJE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18256
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
  1 20  2  0  0  0  0
M  END
> <CERAPP_ID>
18256

> <CASRN>
6285-05-8

> <Name>
Ethyl 4-chlorophenyl ketone

> <Canonical>
CCC(=O)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

> <InChI Key>
ADCYRBXQAJXJTD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14734
  -INDIGO-02281413432D

 47 46  0  0  0  0  0  0  0  0999 V2000
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
14734

> <CASRN>
629-62-9

> <Name>
Pentadecane

> <Canonical>
CCCCCCCCCCCCCCC

> <InChI Code>
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

> <InChI Key>
YCOZIPAWZNQLMR-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

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100000.0

$$$$
14738
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14738

> <CASRN>
629-76-5

> <Name>
1-Pentadecanol

> <Canonical>
CCCCCCCCCCCCCCCO

> <InChI Code>
InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3

> <InChI Key>
REIUXOLGHVXAEO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

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0

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0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10407
  -INDIGO-02281413432D

 47 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10407

> <CASRN>
63-05-8

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

> <Canonical>
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O

> <InChI Code>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3

> <InChI Key>
AEMFNILZOJDQLW-UHFFFAOYSA-N

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0.0

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100000.0

$$$$
10409
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10409

> <CASRN>
63-25-2

> <Name>
Carbaryl

> <Canonical>
CNC(=O)Oc1cccc2ccccc21

> <InChI Code>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

> <InChI Key>
CVXBEEMKQHEXEN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10411
  -INDIGO-02281413432D

 45 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
10411

> <CASRN>
63-42-3

> <Name>
Lactose

> <Canonical>
OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <InChI Code>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2

> <InChI Key>
GUBGYTABKSRVRQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18267
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  1  5  1  0  0  0  0
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  6  7  3  0  0  0  0
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M  END
> <CERAPP_ID>
18267

> <CASRN>
6317-18-6

> <Name>
Methylene bis(thiocyanate)

> <Canonical>
N#CSCSC#N

> <InChI Code>
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

> <InChI Key>
JWZXKXIUSSIAMR-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

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0

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0

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0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14343
  -INDIGO-02281413432D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
14343

> <CASRN>
633-96-5

> <Name>
Acid Orange II

> <Canonical>
Oc1ccc2ccccc2c1N=Nc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)

> <InChI Key>
RDUJRVXKAIVTDH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
18288
  -INDIGO-02281413432D

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 37  5  4  0  0  0  0
 37 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
18288

> <CASRN>
6359-82-6

> <Name>
Acid yellow 11

> <Canonical>
CC1=NN(c2ccc(cc2)S(O)(=O)=O)C(=O)C1N=Nc1ccccc1

> <InChI Code>
InChI=1S/C16H14N4O4S/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24/h2-10,15H,1H3,(H,22,23,24)/b18-17-

> <InChI Key>
OILFJMYLWASPJD-ZCXUNETKSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18289
  -INDIGO-02281413432D

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  8 33  4  0  0  0  0
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 37  5  4  0  0  0  0
 37 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <CERAPP_ID>
18289

> <CASRN>
6359-90-6

> <Name>
Benzenesulfonic acid, 4-chloro-3-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]-, sodium salt

> <Canonical>
CC1=NN(c2cc(ccc2Cl)S(O)(=O)=O)C(=O)C1N=Nc1ccccc1

> <InChI Code>
InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)/b19-18+

> <InChI Key>
QDTMJKXRTWLGGY-VHEBQXMUSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18290
  -INDIGO-02281413432D

 43 45  0  0  0  0  0  0  0  0999 V2000
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   11.2621   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 11  1  0  0  0  0
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 39 41  4  0  0  0  0
 41  5  4  0  0  0  0
 41 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
18290

> <CASRN>
6359-98-4

> <Name>
Xylene Fast Yellow 2G

> <Canonical>
CC1=NN(c2cc(Cl)c(cc2Cl)S(O)(=O)=O)C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+

> <InChI Key>
DWYWPBYWDAZKNX-FMQUCBEESA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23133
  -INDIGO-02281413432D

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 16  2  4  0  0  0  0
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 29 31  1  0  0  0  0
 31  1  1  0  0  0  0
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M  CHG  2   8   1  10  -1
M  END
> <CERAPP_ID>
23133

> <CASRN>
63612-50-0

> <Name>
Nilutamide

> <Canonical>
CC1(C)NC(=O)N(C1=O)c1cc(c(cc1)[N+]([O-])=O)C(F)(F)F

> <InChI Code>
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

> <InChI Key>
XWXYUMMDTVBTOU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14781
  -INDIGO-02281413432D

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 27 28  1  0  0  0  0
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M  END
> <CERAPP_ID>
14781

> <CASRN>
637-07-0

> <Name>
Clofibrate

> <Canonical>
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC

> <InChI Code>
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

> <InChI Key>
KNHUKKLJHYUCFP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10424
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 15  6  4  0  0  0  0
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  1 18  2  0  0  0  0
M  END
> <CERAPP_ID>
10424

> <CASRN>
64-10-8

> <Name>
Urea, phenyl-

> <Canonical>
NC(=O)Nc1ccccc1

> <InChI Code>
InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <InChI Key>
LUBJCRLGQSPQNN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10433
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
10433

> <CASRN>
64-67-5

> <Name>
Diethyl sulfate

> <Canonical>
CCOS(=O)(=O)OCC

> <InChI Code>
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

> <InChI Key>
DENRZWYUOJLTMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18327
  -INDIGO-02281413432D

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 63 64  1  0  0  0  0
 63 65  4  0  0  0  0
 65  1  4  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <CERAPP_ID>
18327

> <CASRN>
6422-86-2

> <Name>
Bis(2-ethylhexyl) terephthalate

> <Canonical>
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

> <InChI Key>
RWPICVVBGZBXNA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14811
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  4  0  0  0  0
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  6  7  2  0  0  0  0
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 15  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
14811

> <CASRN>
643-79-8

> <Name>
1,2-Benzenedicarboxaldehyde

> <Canonical>
O=Cc1ccccc1C=O

> <InChI Code>
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H

> <InChI Key>
ZWLUXSQADUDCSB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23181
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
  8  1  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
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 14 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 10 30  1  0  0  0  0
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  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <CERAPP_ID>
23181

> <CASRN>
64359-81-5

> <Name>
4,5-Dichloro-2-octyl-3(2H)-isothiazolone

> <Canonical>
CCCCCCCCN1SC(Cl)=C(Cl)C1=O

> <InChI Code>
InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

> <InChI Key>
PORQOHRXAJJKGK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
2.19E-5

> <Binding>
2.19E-5

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14817
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    2.4000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
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M  END
> <CERAPP_ID>
14817

> <CASRN>
644-97-3

> <Name>
Phenyl phosphorus dichloride

> <Canonical>
ClP(Cl)c1ccccc1

> <InChI Code>
InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H

> <InChI Key>
IMDXZWRLUZPMDH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14825
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14825

> <CASRN>
645-62-5

> <Name>
2-Ethyl-2-hexenal

> <Canonical>
CCCC=C(CC)C=O

> <InChI Code>
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6-

> <InChI Key>
PYLMCYQHBRSDND-VURMDHGXSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18338
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
18338

> <CASRN>
6459-94-5

> <Name>
C.I. Acid Red 114

> <Canonical>
Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1ccc(cc1C)-c1cc(C)c(cc1)N=Nc1c2c(ccc1O)cc(cc2S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)

> <InChI Key>
SIGHAVOYMKYMPO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14829
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
14829

> <CASRN>
647-42-7

> <Name>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol

> <Canonical>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2

> <InChI Key>
GRJRKPMIRMSBNK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23204
  -INDIGO-02281413432D

 37 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
23204

> <CASRN>
64700-56-7

> <Name>
Triclopyr-butotyl

> <Canonical>
CCCCOCCOC(=O)COc1[n]c(Cl)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C13H16Cl3NO4/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13/h7H,2-6,8H2,1H3

> <InChI Key>
IVDRCZNHVGQBHZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11607
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11607

> <CASRN>
6485-40-1

> <Name>
R-(-)-Carvone

> <Canonical>
CC1=CCC(CC1=O)C(C)=C

> <InChI Code>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

> <InChI Key>
ULDHMXUKGWMISQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26132
  -INDIGO-02281413432D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
26132

> <CASRN>
648917-13-9

> <Name>
AVE2865

> <Canonical>
OC(=O)C1CCN(CC1)c1ccc(F)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl

> <InChI Code>
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

> <InChI Key>
KAJJGOCSAXKXBD-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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0.0

> <Agonist_Class>
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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10445
  -INDIGO-02281413432D

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 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <CERAPP_ID>
10445

> <CASRN>
65-45-2

> <Name>
Salicylamide

> <Canonical>
NC(=O)c1ccccc1O

> <InChI Code>
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)

> <InChI Key>
SKZKKFZAGNVIMN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10448
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
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  2 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
10448

> <CASRN>
65-85-0

> <Name>
Benzoic acid

> <Canonical>
OC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <InChI Key>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23243
  -INDIGO-02281413432D

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  1 54  1  0  0  0  0
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 61 62  1  0  0  0  0
 61 63  4  0  0  0  0
 63 54  4  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <CERAPP_ID>
23243

> <CASRN>
65277-42-1

> <Name>
Ketoconazole

> <Canonical>
CC(=O)N1CCN(CC1)c1ccc(cc1)OCC1COC(C[n]2c[n]cc2)(O1)c1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

> <InChI Key>
XMAYWYJOQHXEEK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11838
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11838

> <CASRN>
657-84-1

> <Name>
Sodium p-tolylsulfonate

> <Canonical>
Cc1ccc(cc1)S(O)(=O)=O

> <InChI Code>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

> <InChI Key>
JOXIMZWYDAKGHI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10453
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  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
M  END
> <CERAPP_ID>
10453

> <CASRN>
66-27-3

> <Name>
Methyl methanesulfonate

> <Canonical>
COS(C)(=O)=O

> <InChI Code>
InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3

> <InChI Key>
MBABOKRGFJTBAE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10455
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
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  6  7  1  0  0  0  0
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  8  2  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
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 13  1  4  0  0  0  0
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 18 20  4  0  0  0  0
 20  1  4  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <CERAPP_ID>
10455

> <CASRN>
66-71-7

> <Name>
o-Phenanthroline

> <Canonical>
c1cc2ccc[n]c2c2[n]cccc21

> <InChI Code>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <InChI Key>
DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10460
  -INDIGO-02281413432D

 43 44  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 10 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 40  1  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <CERAPP_ID>
10460

> <CASRN>
66-81-9

> <Name>
Cycloheximide

> <Canonical>
CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1

> <InChI Code>
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)

> <InChI Key>
YPHMISFOHDHNIV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18381
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.7713    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    2.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
18381

> <CASRN>
6610-29-3

> <Name>
N-Methylhydrazinecarbothioamide

> <Canonical>
CNC(=S)NN

> <InChI Code>
InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)

> <InChI Key>
PTVZQOAHCSKAAS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23303
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   -1.0284    1.2256    0.0000 N   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
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  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  4  0  0  0  0
 12 13  4  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
 13 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  4  0  0  0  0
 22  1  4  0  0  0  0
M  END
> <CERAPP_ID>
23303

> <CASRN>
66215-27-8

> <Name>
Cyromazine

> <Canonical>
Nc1[n]c(NC2CC2)[n]c(N)[n]1

> <InChI Code>
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

> <InChI Key>
LVQDKIWDGQRHTE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18385
  -INDIGO-02281413432D

 43 44  0  0  0  0  0  0  0  0999 V2000
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    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5998   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.6000    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
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  1 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 23  4  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 17 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <CERAPP_ID>
18385

> <CASRN>
6624-73-3

> <Name>
Pentane-1,5-diyl dibenzoate

> <Canonical>
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C19H20O4/c20-18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2

> <InChI Key>
UMNVFYKZOXQOLL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18386
  -INDIGO-02281413432D

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  9 10  4  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11 29  4  0  0  0  0
 29 30  4  0  0  0  0
 30  8  4  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 39  4  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  2  0  0  0  0
 40 47  1  0  0  0  0
 39 48  4  0  0  0  0
 48  5  4  0  0  0  0
 48 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <CERAPP_ID>
18386

> <CASRN>
6625-46-3

> <Name>
C.I. Acid violet 12, disodium salt

> <Canonical>
CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3OC)c(O)c21)S(O)(=O)=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)/b22-21+

> <InChI Key>
GWWYFEYLWLUZFT-QURGRASLSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23309
  -INDIGO-02281413432D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    9.6994   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8564   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  4  0  0  0  0
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 25 37  4  0  0  0  0
 37 18  4  0  0  0  0
 37 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <CERAPP_ID>
23309

> <CASRN>
66332-96-5

> <Name>
Flutolanil

> <Canonical>
CC(C)Oc1cc(ccc1)NC(=O)c1ccccc1C(F)(F)F

> <InChI Code>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

> <InChI Key>
PTCGDEVVHUXTMP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23311
  -INDIGO-02281413432D

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  9 33  1  0  0  0  0
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  7 37  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
M  CHG  2  39   1  41  -1
M  END
> <CERAPP_ID>
23311

> <CASRN>
66357-35-5

> <Name>
Ranitidine

> <Canonical>
CN=C(C[N+]([O-])=O)NCCSCc1ccc(CN(C)C)o1

> <InChI Code>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5H,6-10H2,1-3H3,(H,14,15)

> <InChI Key>
SYNOVMDJYWJCON-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23315
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23315

> <CASRN>
66441-23-4

> <Name>
Fenoxaprop-ethyl

> <Canonical>
CCOC(=O)C(C)Oc1ccc(cc1)Oc1[n]c2ccc(Cl)cc2o1

> <InChI Code>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <InChI Key>
PQKBPHSEKWERTG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23320
  -INDIGO-02281413432D

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 22 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
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 20 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 15 50  2  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  8 53  1  0  0  0  0
  6 54  2  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  1 63  1  0  0  0  0
 63 64  1  0  0  0  0
  1 65  2  0  0  0  0
M  END
> <CERAPP_ID>
23320

> <CASRN>
66456-53-9

> <Name>
Adipic acid, polypropyleneglycol, laurate

> <Canonical>
CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(O)=O

> <InChI Code>
InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-15-20(24)26-17-18(2)27-21(25)16-13-12-14-19(22)23/h18H,3-17H2,1-2H3,(H,22,23)

> <InChI Key>
RLXONRYGFSAXHK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26137
  -INDIGO-02281413432D

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   -3.5540    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    2.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  1  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  4  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 26 37  4  0  0  0  0
 37 23  4  0  0  0  0
 37 38  4  0  0  0  0
 38 18  4  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <CERAPP_ID>
26137

> <CASRN>
668981-02-0

> <Name>
CP-863187

> <Canonical>
CC(C)c1[n][n]c2ccc(c[n]21)-c1oc[n]c1-c1cc(F)ccc1F

> <InChI Code>
InChI=1S/C18H14F2N4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-7-12(19)4-5-14(13)20/h3-10H,1-2H3

> <InChI Key>
UACOXBQBNWQWOK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10467
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    3.1999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 15  4  0  0  0  0
 25 26  1  0  0  0  0
 13 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10467

> <CASRN>
67-30-1

> <Name>
3,3,5,5-Tetraiodothyroacetic acid

> <Canonical>
Oc1c(I)cc(cc1I)Oc1c(I)cc(CC(O)=O)cc1I

> <InChI Code>
InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

> <InChI Key>
PPJYSSNKSXAVDB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10480
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
10480

> <CASRN>
67-68-5

> <Name>
Dimethyl sulfoxide

> <Canonical>
CS(C)=O

> <InChI Code>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <InChI Key>
IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13909
  -INDIGO-02281413432D

 17 16  0  0  0  0  0  0  0  0999 V2000
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    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 H   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
  3  4  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <CERAPP_ID>
13909

> <CASRN>
6728-26-3

> <Name>
(2E)-2-Hexenal

> <Canonical>
CCCC=CC=O

> <InChI Code>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <InChI Key>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23371
  -INDIGO-02281413432D

 55 56  0  0  0  0  0  0  0  0999 V2000
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   -9.1177    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2397    4.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618    5.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    4.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4655    5.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
23371

> <CASRN>
67564-91-4

> <Name>
Fenpropimorph

> <Canonical>
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C)C1

> <InChI Code>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

> <InChI Key>
RYAUSSKQMZRMAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26138
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26138

> <CASRN>
676116-04-4

> <Name>
PharmaCode_0343701

> <Canonical>
Cc1cc(CCN2CCN(CC2)c2[n][s]c3ccccc32)cc2c1NC(=O)CC2(C)C

> <InChI Code>
InChI=1S/C25H30N4OS/c1-17-14-18(15-20-23(17)26-22(30)16-25(20,2)3)8-9-28-10-12-29(13-11-28)24-19-6-4-5-7-21(19)31-27-24/h4-7,14-15H,8-13,16H2,1-3H3,(H,26,30)

> <InChI Key>
SRAQFALNAGNAQE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23403
  -INDIGO-02281413432D

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    9.6995   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
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 23 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <CERAPP_ID>
23403

> <CASRN>
67747-09-5

> <Name>
Prochloraz

> <Canonical>
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)[n]1cc[n]c1

> <InChI Code>
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

> <InChI Key>
TVLSRXXIMLFWEO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21921
  -INDIGO-02281413432D

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   -2.7714   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  4  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 19  4  0  0  0  0
 31 32  1  0  0  0  0
 16 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39  1  4  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <CERAPP_ID>
21921

> <CASRN>
67786-14-5

> <Name>
Acid Red 337

> <Canonical>
Nc1ccc2cc(cc(O)c2c1N=Nc1ccccc1C(F)(F)F)S(O)(=O)=O

> <InChI Code>
InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+

> <InChI Key>
DIAXRUOBYBLEJE-GHVJWSGMSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18424
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   -5.5999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.6000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  2 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
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 20 23  1  0  0  0  0
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 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <CERAPP_ID>
18424

> <CASRN>
6789-88-4

> <Name>
Hexyl benzoate

> <Canonical>
CCCCCCOC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

> <InChI Key>
UUGLJVMIFJNVFH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10489
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <CERAPP_ID>
10489

> <CASRN>
68-11-1

> <Name>
Thioglycolic acid

> <Canonical>
OC(=O)CS

> <InChI Code>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

> <InChI Key>
CWERGRDVMFNCDR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10490
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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
M  END
> <CERAPP_ID>
10490

> <CASRN>
68-12-2

> <Name>
N,N-Dimethylformamide

> <Canonical>
CN(C)C=O

> <InChI Code>
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

> <InChI Key>
ZMXDDKWLCZADIW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23533
  -INDIGO-02281413432D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.7714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
23533

> <CASRN>
68157-60-8

> <Name>
Forchlorfenuron

> <Canonical>
O=C(Nc1ccccc1)Nc1cc(Cl)[n]cc1

> <InChI Code>
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

> <InChI Key>
GPXLRLUVLMHHIK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23535
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23535

> <CASRN>
68169-03-9

> <Name>
2-(Dihydrocyclopentadienyloxy)ethyl methacrylate

> <Canonical>
CC(=C)C(=O)OCCOC1CC2CC1C1C=CCC21

> <InChI Code>
InChI=1S/C16H22O3/c1-10(2)16(17)19-7-6-18-15-9-11-8-14(15)13-5-3-4-12(11)13/h3,5,11-15H,1,4,6-9H2,2H3

> <InChI Key>
YSAZPIOUAPMLDG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14870
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
14870

> <CASRN>
682-01-9

> <Name>
Tetrapropyl orthosilicate

> <Canonical>
CCCO[Si](OCCC)(OCCC)OCCC

> <InChI Code>
InChI=1S/C12H28O4Si/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-12H2,1-4H3

> <InChI Key>
ZQZCOBSUOFHDEE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23573
  -INDIGO-02281413432D

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   11.3869   -3.9705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
23573

> <CASRN>
68359-37-5

> <Name>
Cyfluthrin

> <Canonical>
CC1(C)C(C1C=C(Cl)Cl)C(=O)OC(C#N)c1ccc(F)c(c1)Oc1ccccc1

> <InChI Code>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

> <InChI Key>
QQODLKZGRKWIFG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14879
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  5  9  2  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
M  END
> <CERAPP_ID>
14879

> <CASRN>
684-93-5

> <Name>
N-Nitroso-N-methylurea

> <Canonical>
CN(N=O)C(N)=O

> <InChI Code>
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

> <InChI Key>
ZRKWMRDKSOPRRS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
21314
  -INDIGO-02281413432D

 72 72  0  0  0  0  0  0  0  0999 V2000
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 49 60  1  0  0  0  0
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 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 42 72  2  0  0  0  0
M  END
> <CERAPP_ID>
21314

> <CASRN>
68515-48-0

> <Name>
Di(isononyl) phthalate branched

> <Canonical>
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C

> <InChI Code>
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

> <InChI Key>
HBGGXOJOCNVPFY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23652
  -INDIGO-02281413432D

 78 78  0  0  0  0  0  0  0  0999 V2000
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 48 75  1  0  0  0  0
 47 76  1  0  0  0  0
 47 77  1  0  0  0  0
 45 78  2  0  0  0  0
M  END
> <CERAPP_ID>
23652

> <CASRN>
68515-49-1

> <Name>
1,2-Benzenedicarboxylic acid, di-C9-11-branched alkyl esters, C10-rich

> <Canonical>
CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C

> <InChI Code>
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

> <InChI Key>
ZVFDTKUVRCTHQE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23655
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23655

> <CASRN>
68515-75-3

> <Name>
Adipic acid heptylnonyl ester

> <Canonical>
CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC

> <InChI Code>
InChI=1S/C22H42O4/c1-3-5-7-9-10-12-16-20-26-22(24)18-14-13-17-21(23)25-19-15-11-8-6-4-2/h3-20H2,1-2H3

> <InChI Key>
DLZBUNUDESZERL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23688
  -INDIGO-02281413432D

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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 24  4  0  0  0  0
 37 38  1  0  0  0  0
 21 39  4  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
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 39 45  4  0  0  0  0
 45 13  4  0  0  0  0
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 10 47  4  0  0  0  0
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  1 51  1  0  0  0  0
M  END
> <CERAPP_ID>
23688

> <CASRN>
68555-86-2

> <Name>
Acid orange 156

> <Canonical>
Cc1cc(N=Nc2ccc(cc2)OC)c(cc1N=Nc1ccc(cc1)S(O)(=O)=O)OC

> <InChI Code>
InChI=1S/C21H20N4O5S/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28/h4-13H,1-3H3,(H,26,27,28)/b24-22+,25-23+

> <InChI Key>
DTRJDURRPWBDEY-BQASJOSNSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16671
  -INDIGO-02281413432D

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  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  0  0  0  0
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  1 43  1  0  0  0  0
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 44  1  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <CERAPP_ID>
16671

> <CASRN>
68609-97-2

> <Name>
C12-14-Alkyl glycidyl ether

> <Canonical>
CCCCCCCCCCCCOCC1CO1

> <InChI Code>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15-14-17-15/h15H,2-14H2,1H3

> <InChI Key>
VMSIYTPWZLSMOH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23727
  -INDIGO-02281413432D

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    3.6044    6.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    6.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  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  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  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
  7 23  1  0  0  0  0
 23 24  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
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 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
  6 37  4  0  0  0  0
 37  1  4  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
23727

> <CASRN>
68694-11-1

> <Name>
Triflumizole

> <Canonical>
CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)[n]1c[n]cc1

> <InChI Code>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+

> <InChI Key>
HSMVPDGQOIQYSR-KGENOOAVSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10036
  -INDIGO-02281413432D

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    4.8000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
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 11 13  4  0  0  0  0
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 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  8  4  0  0  0  0
 17 18  1  0  0  0  0
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 20  1  4  0  0  0  0
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  7 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
10036

> <CASRN>
69-09-0

> <Name>
Chlorpromazine hydrochloride

> <Canonical>
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12

> <InChI Code>
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <InChI Key>
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10143
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   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
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
10143

> <CASRN>
69-72-7

> <Name>
Salicylic acid

> <Canonical>
Oc1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <InChI Key>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14862
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.0001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   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  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
14862

> <CASRN>
6915-15-7

> <Name>
Malic acid

> <Canonical>
OC(=O)C(O)CC(O)=O

> <InChI Code>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)

> <InChI Key>
BJEPYKJPYRNKOW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14892
  -INDIGO-02281413432D

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 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <CERAPP_ID>
14892

> <CASRN>
692-86-4

> <Name>
Ethyl undecylenate

> <Canonical>
CCOC(=O)CCCCCCCCC=C

> <InChI Code>
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3

> <InChI Key>
FXNFFCMITPHEIT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15184
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  5 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
15184

> <CASRN>
6923-22-4

> <Name>
Monocrotophos

> <Canonical>
CC(=CC(=O)NC)OP(=O)(OC)OC

> <InChI Code>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5-

> <InChI Key>
KRTSDMXIXPKRQR-WAYWQWQTSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23840
  -INDIGO-02281413432D

 44 45  0  0  0  0  0  0  0  0999 V2000
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 30  1  1  0  0  0  0
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M  END
> <CERAPP_ID>
23840

> <CASRN>
69327-76-0

> <Name>
Buprofezin

> <Canonical>
CC(C)(C)N=C1SCN(C(=O)N1C(C)C)c1ccccc1

> <InChI Code>
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

> <InChI Key>
PRLVTUNWOQKEAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23843
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
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  7  8  1  0  0  0  0
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 12  1  4  0  0  0  0
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 14 20  1  0  0  0  0
M  END
> <CERAPP_ID>
23843

> <CASRN>
69377-81-7

> <Name>
Fluroxypyr

> <Canonical>
Nc1c(Cl)c(F)[n]c(OCC(O)=O)c1Cl

> <InChI Code>
InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)

> <InChI Key>
MEFQWPUMEMWTJP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14908
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 17  1  1  0  0  0  0
  1 18  2  0  0  0  0
M  END
> <CERAPP_ID>
14908

> <CASRN>
695-06-7

> <Name>
gamma-Caprolactone

> <Canonical>
CCC1CCC(=O)O1

> <InChI Code>
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

> <InChI Key>
JBFHTYHTHYHCDJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23854
  -INDIGO-02281413432D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.0582    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9  1  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
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 21 28  1  0  0  0  0
 28 14  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <CERAPP_ID>
23854

> <CASRN>
69655-05-6

> <Name>
ddI; Didanosine

> <Canonical>
OCC1CCC(O1)[n]1c[n]c2C(=O)NC=Nc12

> <InChI Code>
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)

> <InChI Key>
BXZVVICBKDXVGW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23863
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
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 30 32  4  0  0  0  0
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  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  8 38  1  0  0  0  0
M  END
> <CERAPP_ID>
23863

> <CASRN>
69806-40-2

> <Name>
Haloxyfop-methyl

> <Canonical>
COC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3

> <InChI Key>
MFSWTRQUCLNFOM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0289

> <Binding>
0.0289

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
463.237932136647

> <Binding (AC50)>
463.237932136647

$$$$
23864
  -INDIGO-02281413432D

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 31 32  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 38 26  4  0  0  0  0
 24 39  4  0  0  0  0
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 41 19  4  0  0  0  0
 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <CERAPP_ID>
23864

> <CASRN>
69806-50-4

> <Name>
Fluazifop-butyl

> <Canonical>
CCCCOC(=O)C(C)Oc1ccc(cc1)Oc1ccc(c[n]1)C(F)(F)F

> <InChI Code>
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3

> <InChI Key>
VAIZTNZGPYBOGF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10532
  -INDIGO-02281413432D

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   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 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
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <CERAPP_ID>
10532

> <CASRN>
70-55-3

> <Name>
4-Toluenesulfonamide

> <Canonical>
Cc1ccc(cc1)S(N)(=O)=O

> <InChI Code>
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

> <InChI Key>
LMYRWZFENFIFIT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18491
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   -1.5216    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    3.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -2.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -2.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6151    4.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    3.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -0.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    2.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    1.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.0970    0.0000 H   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  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  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <CERAPP_ID>
18491

> <CASRN>
7011-83-8

> <Name>
2(3H)-Furanone, 5-hexyldihydro-5-methyl-

> <Canonical>
CCCCCCC1(C)CCC(=O)O1

> <InChI Code>
InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3

> <InChI Key>
ALWUKGXLBSQSMA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14924
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   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
  3  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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <CERAPP_ID>
14924

> <CASRN>
705-60-2

> <Name>
(2-Nitro-1-propenyl)benzene

> <Canonical>
CC(=Cc1ccccc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

> <InChI Key>
WGSVFWFSJDAYBM-BQYQJAHWSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23905
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.7712    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    2.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    3.1035    0.0000 H   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
  1  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
 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28  1  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
23905

> <CASRN>
70568-60-4

> <Name>
4-Butylcyclohexanol

> <Canonical>
CCCCC1CCC(O)CC1

> <InChI Code>
InChI=1S/C10H20O/c1-2-3-4-9-5-7-10(11)8-6-9/h9-11H,2-8H2,1H3

> <InChI Key>
NUANGSLQWFBVEH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14927
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
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    7.9561   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  1  0  0  0  0
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  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
14927

> <CASRN>
706-14-9

> <Name>
gamma-Decanolactone

> <Canonical>
CCCCCCC1CCC(=O)O1

> <InChI Code>
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

> <InChI Key>
IFYYFLINQYPWGJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12817
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 O   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   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
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  6  4  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
12817

> <CASRN>
7080-50-4

> <Name>
Chloramine-T trihydrate

> <Canonical>
Cc1ccc(cc1)S(=O)(=O)NCl

> <InChI Code>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

> <InChI Key>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14931
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  2  0  0  0  0
  3 13  1  0  0  0  0
  2 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
14931

> <CASRN>
709-98-8

> <Name>
Propanil

> <Canonical>
CCC(=O)Nc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)

> <InChI Key>
LFULEKSKNZEWOE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10536
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
10536

> <CASRN>
71-23-8

> <Name>
1-Propanol

> <Canonical>
CCCO

> <InChI Code>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <InChI Key>
BDERNNFJNOPAEC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23959
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.1672    1.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    2.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5322   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.7281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -3.1409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -3.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    3.4456    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 19 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28  1  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <CERAPP_ID>
23959

> <CASRN>
71526-07-3

> <Name>
2,2-Dichloro-1-(1-oxa-4-azaspiro[4.5]dec-4-yl)ethanone

> <Canonical>
O=C(C(Cl)Cl)N1CCOC21CCCCC2

> <InChI Code>
InChI=1S/C10H15Cl2NO2/c11-8(12)9(14)13-6-7-15-10(13)4-2-1-3-5-10/h8H,1-7H2

> <InChI Key>
QWWHRELOCZEQNZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14938
  -INDIGO-02281413432D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.7712    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    7.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    7.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    6.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    6.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2718    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3425    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3856    0.8000    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
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    0.9479   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.1999    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
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  1 12  4  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 15 24  1  0  0  0  0
 14 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 37  1  0  0  0  0
 27 38  4  0  0  0  0
 38  1  4  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <CERAPP_ID>
14938

> <CASRN>
717-74-8

> <Name>
1,3,5-Triisopropylbenzene

> <Canonical>
CC(C)c1cc(cc(c1)C(C)C)C(C)C

> <InChI Code>
InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3

> <InChI Key>
VUMCUSHVMYIRMB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
16583
  -INDIGO-02281413432D

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 38 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
M  CHG  1   2   1
M  END
> <CERAPP_ID>
16583

> <CASRN>
7173-51-5

> <Name>
Didecyldimethylammonium chloride

> <Canonical>
C[N+](C)(CCCCCCCCCC)CCCCCCCCCC

> <InChI Code>
InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1

> <InChI Key>
JGFDZZLUDWMUQH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23971
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
23971

> <CASRN>
71751-41-2

> <Name>
Abamectin

> <Canonical>
CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

> <InChI Code>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+

> <InChI Key>
RRZXIRBKKLTSOM-IQQVKNEDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10559
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10559

> <CASRN>
72-54-8

> <Name>
p,p'-DDD

> <Canonical>
ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

> <InChI Key>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13145
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13145

> <CASRN>
7212-44-4

> <Name>
Nerolidol

> <Canonical>
CC(C)=CCCC(C)=CCCC(C)(O)C=C

> <InChI Code>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-

> <InChI Key>
FQTLCLSUCSAZDY-KAMYIIQDSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23989
  -INDIGO-02281413432D

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M  CHG  2   1  -1   2   1
M  END
> <CERAPP_ID>
23989

> <CASRN>
72178-02-0

> <Name>
Fomesafen

> <Canonical>
CS(=O)(=O)NC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)

> <InChI Key>
BGZZWXTVIYUUEY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24004
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24004

> <CASRN>
72490-01-8

> <Name>
Fenoxycarb

> <Canonical>
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

> <InChI Key>
HJUFTIJOISQSKQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26145
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
26145

> <CASRN>
725228-45-5

> <Name>
AVE5638

> <Canonical>
NCc1cc(ccc1)C1CCN(CC1)C(=O)c1ccc(C#Cc2ccccc2F)o1

> <InChI Code>
InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2

> <InChI Key>
FTLQSQQQFMZPKO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

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0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18555
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
18555

> <CASRN>
7287-19-6

> <Name>
Prometryn

> <Canonical>
CSc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1

> <InChI Code>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <InChI Key>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10142
  -INDIGO-02281413432D

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 14  8  4  0  0  0  0
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M  END
> <CERAPP_ID>
10142

> <CASRN>
73-22-3

> <Name>
l-Tryptophan

> <Canonical>
NC(Cc1c[nH]c2ccccc21)C(O)=O

> <InChI Code>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

> <InChI Key>
QIVBCDIJIAJPQS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

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0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10569
  -INDIGO-02281413432D

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 14 16  4  0  0  0  0
 16  6  4  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 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
  8 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <CERAPP_ID>
10569

> <CASRN>
73-31-4

> <Name>
Melatonin

> <Canonical>
CC(=O)NCCc1c[nH]c2ccc(cc12)OC

> <InChI Code>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

> <InChI Key>
DRLFMBDRBRZALE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14953
  -INDIGO-02281413432D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4621    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -3.2000    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 20  4  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
 27 28  2  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <CERAPP_ID>
14953

> <CASRN>
732-11-6

> <Name>
Phosmet

> <Canonical>
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O

> <InChI Code>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

> <InChI Key>
LMNZTLDVJIUSHT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14954
  -INDIGO-02281413432D

 49 49  0  0  0  0  0  0  0  0999 V2000
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   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 19 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35  2  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <CERAPP_ID>
14954

> <CASRN>
732-26-3

> <Name>
2,4,6-Tris(tert-butyl)phenol

> <Canonical>
CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <InChI Code>
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

> <InChI Key>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18587
  -INDIGO-02281413432D

 34 33  0  0  0  0  0  0  0  0999 V2000
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    7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  2  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
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 12 13  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
18587

> <CASRN>
7378-99-6

> <Name>
N,N-Dimethyloctylamine

> <Canonical>
CCCCCCCCN(C)C

> <InChI Code>
InChI=1S/C10H23N/c1-4-5-6-7-8-9-10-11(2)3/h4-10H2,1-3H3

> <InChI Key>
UQKAOOAFEFCDGT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18595
  -INDIGO-02281413432D

 25 24  0  0  0  0  0  0  0  0999 V2000
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    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2256   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    1.6000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  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
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  1   1   1
M  END
> <CERAPP_ID>
18595

> <CASRN>
7398-69-8

> <Name>
Dimethyldiallylammonium chloride

> <Canonical>
C[N+](C)(CC=C)CC=C

> <InChI Code>
InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1

> <InChI Key>
YIOJGTBNHQAVBO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24075
  -INDIGO-02281413432D

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    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1618   -0.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -1.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855    1.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3819    1.0223    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30  2  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
 31 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <CERAPP_ID>
24075

> <CASRN>
74051-80-2

> <Name>
Sethoxydim

> <Canonical>
CC(CC1CC(=O)C(C(CCC)=NOCC)C(=O)C1)SCC

> <InChI Code>
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3

> <InChI Key>
NMHGOXYVOKDNHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14958
  -INDIGO-02281413432D

 47 47  0  0  0  0  0  0  0  0999 V2000
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    1.3857    1.9713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0852    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  2  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  1 25  2  0  0  0  0
  1 26  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
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 38 47  1  0  0  0  0
M  END
> <CERAPP_ID>
14958

> <CASRN>
741-58-2

> <Name>
Bensulide

> <Canonical>
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1

> <InChI Code>
InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

> <InChI Key>
RRNIZKPFKNDSRS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24080
  -INDIGO-02281413432D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    6.3999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
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    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    3.9999   -1.3856    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
 15 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28  1  4  0  0  0  0
M  END
> <CERAPP_ID>
24080

> <CASRN>
74115-24-5

> <Name>
Clofentezine

> <Canonical>
Clc1ccccc1-c1[n][n]c([n][n]1)-c1ccccc1Cl

> <InChI Code>
InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H

> <InChI Key>
UXADOQPNKNTIHB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26150
  -INDIGO-02281413432D

 47 49  0  0  0  0  0  0  0  0999 V2000
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   -0.1301    5.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6335    6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8592    5.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    5.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  4  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17  5  4  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 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
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 20  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
 39 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
 43 45  4  0  0  0  0
 45 36  4  0  0  0  0
 45 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <CERAPP_ID>
26150

> <CASRN>
742693-38-5

> <Name>
SSR504734

> <Canonical>
O=C(NC(C1CCCCN1)c1ccccc1)c1cccc(c1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)

> <InChI Key>
MEZRZVWPLXVLSO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10628
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 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
M  END
> <CERAPP_ID>
10628

> <CASRN>
75-50-3

> <Name>
Trimethylamine

> <Canonical>
CN(C)C

> <InChI Code>
InChI=1S/C3H9N/c1-4(2)3/h1-3H3

> <InChI Key>
GETQZCLCWQTVFV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10635
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  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
M  END
> <CERAPP_ID>
10635

> <CASRN>
75-60-5

> <Name>
Dimethylarsinic acid

> <Canonical>
C[As](C)(O)=O

> <InChI Code>
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)

> <InChI Key>
OGGXGZAMXPVRFZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10638
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  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
  1 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
> <CERAPP_ID>
10638

> <CASRN>
75-64-9

> <Name>
tert-Butylamine

> <Canonical>
CC(C)(C)N

> <InChI Code>
InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3

> <InChI Key>
YBRBMKDOPFTVDT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10656
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1 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
M  END
> <CERAPP_ID>
10656

> <CASRN>
75-86-5

> <Name>
2-Hydroxy-2-methylpropanenitrile

> <Canonical>
CC(C)(O)C#N

> <InChI Code>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <InChI Key>
MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10668
  -INDIGO-02281413432D

 11 10  0  0  0  0  0  0  0  0999 V2000
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   -0.0000   -1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <CERAPP_ID>
10668

> <CASRN>
75-99-0

> <Name>
Dalapon

> <Canonical>
CC(Cl)(Cl)C(O)=O

> <InChI Code>
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

> <InChI Key>
NDUPDOJHUQKPAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24115
  -INDIGO-02281413432D

 65 67  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
24115

> <CASRN>
75330-75-5

> <Name>
Mevinolin

> <Canonical>
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21

> <InChI Code>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3

> <InChI Key>
PCZOHLXUXFIOCF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14970
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
14970

> <CASRN>
754-91-6

> <Name>
Perfluorooctanesulfonamide

> <Canonical>
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <InChI Code>
InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)

> <InChI Key>
RRRXPPIDPYTNJG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
3.04E-4

> <Binding>
3.04E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
88629.0747461261

> <Binding (AC50)>
88629.0747461261

$$$$
14971
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  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
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
14971

> <CASRN>
756-79-6

> <Name>
Dimethyl methylphosphonate

> <Canonical>
CP(=O)(OC)OC

> <InChI Code>
InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3

> <InChI Key>
VONWDASPFIQPDY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14975
  -INDIGO-02281413432D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5856    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 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
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <CERAPP_ID>
14975

> <CASRN>
759-94-4

> <Name>
EPTC

> <Canonical>
CCSC(=O)N(CCC)CCC

> <InChI Code>
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

> <InChI Key>
GUVLYNGULCJVDO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10671
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8000   -1.3856    0.0000 Cl  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
   -1.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <CERAPP_ID>
10671

> <CASRN>
76-03-9

> <Name>
Trichloroacetic acid

> <Canonical>
OC(=O)C(Cl)(Cl)Cl

> <InChI Code>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <InChI Key>
YNJBWRMUSHSURL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10688
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.5650    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.9239    0.0000 Cl  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
   -1.4616    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    2.1543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   -3.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -2.9800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.4819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -3.8332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -1.8041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.6119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.5912    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17  1  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <CERAPP_ID>
10688

> <CASRN>
76-44-8

> <Name>
Heptachlor

> <Canonical>
ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl

> <InChI Code>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

> <InChI Key>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10691
  -INDIGO-02281413432D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    1.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -3.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -4.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -2.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3280   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -2.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -3.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891   -2.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7695   -1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -3.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.4187    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 13  1  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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
 26  1  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  2  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <CERAPP_ID>
10691

> <CASRN>
76-49-3

> <Name>
Bornyl acetate

> <Canonical>
CC1(C)C2CC(OC(C)=O)C1(C)CC2

> <InChI Code>
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3

> <InChI Key>
KGEKLUUHTZCSIP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14981
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.7712   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 O   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
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   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
  1  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  1 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <CERAPP_ID>
14981

> <CASRN>
762-04-9

> <Name>
Diethyl phosphite

> <Canonical>
CCOP(O)OCC

> <InChI Code>
InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h5H,3-4H2,1-2H3

> <InChI Key>
SULWMEGSVQCTSK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24168
  -INDIGO-02281413432D

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  -11.0851    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    1.6001    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -9.6995    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6995    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851   -4.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
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  9 10  4  0  0  0  0
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 18 20  4  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 27 36  2  0  0  0  0
 22 37  1  0  0  0  0
 20 38  4  0  0  0  0
 38 39  1  0  0  0  0
 38 40  4  0  0  0  0
 40 15  4  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <CERAPP_ID>
24168

> <CASRN>
76578-14-8

> <Name>
Quizalofop-ethyl

> <Canonical>
CCOC(=O)C(C)Oc1ccc(cc1)Oc1c[n]c2cc(Cl)ccc2[n]1

> <InChI Code>
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3

> <InChI Key>
OSUHJPCHFDQAIT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18760
  -INDIGO-02281413432D

 33 32  0  0  0  0  0  0  0  0999 V2000
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   -2.8890    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    5.3898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3771    2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7814   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 17 28  1  0  0  0  0
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  9 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  1 33  2  0  0  0  0
M  END
> <CERAPP_ID>
18760

> <CASRN>
7659-86-1

> <Name>
2-Ethylhexyl sulfanylacetate

> <Canonical>
CCCCC(COC(=O)CS)CC

> <InChI Code>
InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

> <InChI Key>
OWHSTLLOZWTNTQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24171
  -INDIGO-02281413432D

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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
  8 40  1  0  0  0  0
M  END
> <CERAPP_ID>
24171

> <CASRN>
76738-62-0

> <Name>
Paclobutrazol

> <Canonical>
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3

> <InChI Key>
RMOGWMIKYWRTKW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18777
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <CERAPP_ID>
18777

> <CASRN>
7681-76-7

> <Name>
Ronidazole

> <Canonical>
C[n]1c(COC(N)=O)[n]cc1[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)

> <InChI Key>
PQFRTXSWDXZRRS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15005
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  2  4  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
15005

> <CASRN>
769-92-6

> <Name>
4-tert-Butylaniline

> <Canonical>
CC(C)(C)c1ccc(N)cc1

> <InChI Code>
InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3

> <InChI Key>
WRDWWAVNELMWAM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18784
  -INDIGO-02281413432D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 20  6  1  0  0  0  0
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  6 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
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 38 40  1  0  0  0  0
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 41 34  2  0  0  0  0
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 42  1  1  0  0  0  0
 42 43  2  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  0  0  0  0
 36 46  1  0  0  0  0
 36 47  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
M  END
> <CERAPP_ID>
18784

> <CASRN>
7696-12-0

> <Name>
Tetramethrin

> <Canonical>
CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C

> <InChI Code>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

> <InChI Key>
CXBMCYHAMVGWJQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10704
  -INDIGO-02281413432D

 47 51  0  0  0  0  0  0  0  0999 V2000
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    0.7201   -3.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -2.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -2.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -2.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    0.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    3.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    4.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    4.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    3.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -1.5756    0.0000 H   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13  1  1  0  0  0  0
 10 14  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
 10 18  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 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
 41  1  1  0  0  0  0
 41 26  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 26  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <CERAPP_ID>
10704

> <CASRN>
77-06-5

> <Name>
Gibberellic acid

> <Canonical>
CC12C3C(C(O)=O)C45CC(O)(CCC4C3(C=CC1O)OC2=O)C(=C)C5

> <InChI Code>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)

> <InChI Key>
IXORZMNAPKEEDV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10722
  -INDIGO-02281413432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5217    0.4944    0.0000 Cl  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
    0.6508   -1.4617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    2.7541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    3.1179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.0621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -2.3912    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <CERAPP_ID>
10722

> <CASRN>
77-47-4

> <Name>
Hexachlorocyclopentadiene

> <Canonical>
ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <InChI Code>
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

> <InChI Key>
VUNCWTMEJYMOOR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10723
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4621    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.7405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.8161    0.0000 O   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
   -1.1890    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -2.8161    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.7405    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16  1  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <CERAPP_ID>
10723

> <CASRN>
77-48-5

> <Name>
1,3-Dibromo-5,5-dimethylhydantoin

> <Canonical>
CC1(C)C(=O)N(Br)C(=O)N1Br

> <InChI Code>
InChI=1S/C5H6Br2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3

> <InChI Key>
VRLDVERQJMEPIF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10733
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2944   -0.9404    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
   -1.0706    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    0.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.2897    0.0000 H   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  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
10733

> <CASRN>
77-71-4

> <Name>
5,5-Dimethylhydantoin

> <Canonical>
CC1(C)NC(=O)NC1=O

> <InChI Code>
InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)

> <InChI Key>
YIROYDNZEPTFOL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10734
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.3326    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    3.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -2.2381    0.0000 H   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
    0.3326   -1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    2.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    3.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.1301    0.0000 H   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  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
 13 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
10734

> <CASRN>
77-73-6

> <Name>
Dicyclopentadiene

> <Canonical>
C1C=CC2C3CC(C=C3)C21

> <InChI Code>
InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2

> <InChI Key>
HECLRDQVFMWTQS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10739
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  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
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
M  END
> <CERAPP_ID>
10739

> <CASRN>
77-78-1

> <Name>
Dimethyl sulfate

> <Canonical>
COS(=O)(=O)OC

> <InChI Code>
InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3

> <InChI Key>
VAYGXNSJCAHWJZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10741
  -INDIGO-02281413432D

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  5 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 16  4  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
10741

> <CASRN>
77-83-8

> <Name>
Ethyl methylphenylglycidate

> <Canonical>
CC1(OC1C(=O)OCC)c1ccccc1

> <InChI Code>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

> <InChI Key>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.00108

> <Binding>
0.00108

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
33907.142858013

> <Binding (AC50)>
33907.142858013

$$$$
10743
  -INDIGO-02281413432D

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
10743

> <CASRN>
77-86-1

> <Name>
Tromethamine

> <Canonical>
NC(CO)(CO)CO

> <InChI Code>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <InChI Key>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10745
  -INDIGO-02281413432D

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 50 62  1  0  0  0  0
M  END
> <CERAPP_ID>
10745

> <CASRN>
77-90-7

> <Name>
Acetyl tributyl citrate

> <Canonical>
CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC

> <InChI Code>
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

> <InChI Key>
QZCLKYGREBVARF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10488
  -INDIGO-02281413432D

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   -1.0284    2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -2.3371    0.0000 H   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  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
  5  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
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
10488

> <CASRN>
77-92-9

> <Name>
Citric acid

> <Canonical>
OC(=O)C(O)(CC(O)=O)CC(O)=O

> <InChI Code>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <InChI Key>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10747
  -INDIGO-02281413432D

 39 38  0  0  0  0  0  0  0  0999 V2000
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   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2258    2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    4.0001    0.0000 H   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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  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
 20 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
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <CERAPP_ID>
10747

> <CASRN>
77-93-0

> <Name>
Triethyl citrate

> <Canonical>
CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC

> <InChI Code>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <InChI Key>
DOOTYTYQINUNNV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15008
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5425   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1569   -0.8000    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
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
15008

> <CASRN>
770-35-4

> <Name>
1-Phenoxy-2-propanol

> <Canonical>
CC(O)COc1ccccc1

> <InChI Code>
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

> <InChI Key>
IBLKWZIFZMJLFL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
18816
  -INDIGO-02281413432D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5651    0.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <CERAPP_ID>
18816

> <CASRN>
7747-35-5

> <Name>
5-Ethyl-1-aza-3,7-dioxabicyclo[3.3.0]octane

> <Canonical>
CCC12COCN1COC2

> <InChI Code>
InChI=1S/C7H13NO2/c1-2-7-3-9-5-8(7)6-10-4-7/h2-6H2,1H3

> <InChI Key>
ZRCMGIXRGFOXNT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24196
  -INDIGO-02281413432D

 46 47  0  0  0  0  0  0  0  0999 V2000
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   -1.3857   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0  0  0  0
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M  CHG  2  43   1  45  -1
M  END
> <CERAPP_ID>
24196

> <CASRN>
77501-63-4

> <Name>
Lactofen

> <Canonical>
CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F

> <InChI Code>
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

> <InChI Key>
CONWAEURSVPLRM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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> <Antagonist_Class>
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> <Binding_Class>
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> <Agonist (AC50)>
100000.0

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100000.0

$$$$
18870
  -INDIGO-02281413432D

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 31  1  1  0  0  0  0
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M  END
> <CERAPP_ID>
18870

> <CASRN>
7779-27-3

> <Name>
1,3,5-Triethylhexahydro-s-triazine

> <Canonical>
CCN1CN(CN(C1)CC)CC

> <InChI Code>
InChI=1S/C9H21N3/c1-4-10-7-11(5-2)9-12(6-3)8-10/h4-9H2,1-3H3

> <InChI Key>
XYRTVIAPRQLSOW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13525
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
13525

> <CASRN>
7786-34-7

> <Name>
Mevinphos

> <Canonical>
CC(=CC(=O)OC)OP(=O)(OC)OC

> <InChI Code>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+

> <InChI Key>
GEPDYQSQVLXLEU-AATRIKPKSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10752
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10752

> <CASRN>
78-07-9

> <Name>
Ethyltriethoxysilane

> <Canonical>
CC[Si](OCC)(OCC)OCC

> <InChI Code>
InChI=1S/C8H20O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h5-8H2,1-4H3

> <InChI Key>
DENFJSAFJTVPJR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10768
  -INDIGO-02281413432D

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    1.3856    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.3856    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10768

> <CASRN>
78-40-0

> <Name>
Triethyl phosphate

> <Canonical>
CCOP(=O)(OCC)OCC

> <InChI Code>
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

> <InChI Key>
DQWPFSLDHJDLRL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10770
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10770

> <CASRN>
78-42-2

> <Name>
Tris(2-ethylhexyl)phosphate

> <Canonical>
CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC

> <InChI Code>
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

> <InChI Key>
GTVWRXDRKAHEAD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10774
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10774

> <CASRN>
78-48-8

> <Name>
Tribufos

> <Canonical>
CCCCSP(=O)(SCCCC)SCCCC

> <InChI Code>
InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

> <InChI Key>
ZOKXUAHZSKEQSS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10776
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10776

> <CASRN>
78-51-3

> <Name>
Tris(2-butoxyethyl) phosphate

> <Canonical>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

> <InChI Code>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

> <InChI Key>
WTLBZVNBAKMVDP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10778
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10778

> <CASRN>
78-59-1

> <Name>
Isophorone

> <Canonical>
CC1CC(C)(C)CC(=O)C=1

> <InChI Code>
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

> <InChI Key>
HJOVHMDZYOCNQW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10783
  -INDIGO-02281413432D

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 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <CERAPP_ID>
10783

> <CASRN>
78-69-3

> <Name>
3,7-Dimethyl-3-octanol

> <Canonical>
CCC(C)(O)CCCC(C)C

> <InChI Code>
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

> <InChI Key>
DLHQZZUEERVIGQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10784
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -1.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0507   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    3.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
10784

> <CASRN>
78-70-6

> <Name>
Linalool

> <Canonical>
CC(C)=CCCC(C)(O)C=C

> <InChI Code>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

> <InChI Key>
CDOSHBSSFJOMGT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10791
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.2000    0.0000 N   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  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
  3  8  1  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
  3 12  1  0  0  0  0
M  END
> <CERAPP_ID>
10791

> <CASRN>
78-82-0

> <Name>
2-Methylpropanenitrile

> <Canonical>
CC(C)C#N

> <InChI Code>
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

> <InChI Key>
LRDFRRGEGBBSRN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10804
  -INDIGO-02281413432D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 O   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
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  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
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
10804

> <CASRN>
78-96-6

> <Name>
1-Amino-2-propanol

> <Canonical>
CC(O)CN

> <InChI Code>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

> <InChI Key>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24222
  -INDIGO-02281413432D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.3502   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -4.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -4.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -2.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4470    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9634    1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1397   -0.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -3.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -2.8254    0.0000 O   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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  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
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 15  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
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 15 32  1  0  0  0  0
  1 33  2  0  0  0  0
M  END
> <CERAPP_ID>
24222

> <CASRN>
78491-02-8

> <Name>
Diazolidinyl urea

> <Canonical>
OCNC(=O)N(CO)C1C(=O)N(CO)C(=O)N1CO

> <InChI Code>
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

> <InChI Key>
SOROIESOUPGGFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24223
  -INDIGO-02281413432D

 44 46  0  0  0  0  0  0  0  0999 V2000
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    4.6736   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2597   -5.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4826   -3.2082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.7293    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5035   -0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -2.1229    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  2  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 27  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <CERAPP_ID>
24223

> <CASRN>
78587-05-0

> <Name>
Hexythiazox

> <Canonical>
CC1C(SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)

> <InChI Key>
XGWIJUOSCAQSSV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10811
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.3856   -0.8000    0.0000 N   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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <CERAPP_ID>
10811

> <CASRN>
79-06-1

> <Name>
Acrylamide

> <Canonical>
C=CC(N)=O

> <InChI Code>
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

> <InChI Key>
HRPVXLWXLXDGHG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10817
  -INDIGO-02281413432D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.6000    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
   -1.6000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <CERAPP_ID>
10817

> <CASRN>
79-14-1

> <Name>
Glycolic acid

> <Canonical>
OCC(O)=O

> <InChI Code>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

> <InChI Key>
AEMRFAOFKBGASW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10819
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  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
  6 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
> <CERAPP_ID>
10819

> <CASRN>
79-16-3

> <Name>
N-Methylacetamide

> <Canonical>
CNC(C)=O

> <InChI Code>
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

> <InChI Key>
OHLUUHNLEMFGTQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10825
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 O   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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
10825

> <CASRN>
79-24-3

> <Name>
Nitroethane

> <Canonical>
CC[N+]([O-])=O

> <InChI Code>
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

> <InChI Key>
MCSAJNNLRCFZED-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10835
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   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
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  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
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <CERAPP_ID>
10835

> <CASRN>
79-39-0

> <Name>
Methacrylamide

> <Canonical>
CC(=C)C(N)=O

> <InChI Code>
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)

> <InChI Key>
FQPSGWSUVKBHSU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10838
  -INDIGO-02281413432D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -1.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <CERAPP_ID>
10838

> <CASRN>
79-43-6

> <Name>
Dichloroacetic acid

> <Canonical>
OC(=O)C(Cl)Cl

> <InChI Code>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <InChI Key>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10839
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
M  END
> <CERAPP_ID>
10839

> <CASRN>
79-44-7

> <Name>
Dimethylcarbamoyl chloride

> <Canonical>
CN(C)C(=O)Cl

> <InChI Code>
InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3

> <InChI Key>
YIIMEMSDCNDGTB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10843
  -INDIGO-02281413432D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.1568   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51  2  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 52 56  2  0  0  0  0
 51 57  1  0  0  0  0
M  END
> <CERAPP_ID>
10843

> <CASRN>
79-57-2

> <Name>
Oxytetracycline

> <Canonical>
CC1(O)C2C(C(=O)c3c1cccc3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O

> <InChI Code>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)

> <InChI Key>
TUEWQXNXQFRUTK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10854
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 17  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
10854

> <CASRN>
79-92-5

> <Name>
Camphene

> <Canonical>
CC1(C)C2CC(CC2)C1=C

> <InChI Code>
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

> <InChI Key>
CRPUJAZIXJMDBK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10856
  -INDIGO-02281413432D

 33 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
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  3  5  4  0  0  0  0
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  5  7  4  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
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 12  2  4  0  0  0  0
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 14 15  4  0  0  0  0
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  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <CERAPP_ID>
10856

> <CASRN>
79-94-7

> <Name>
3,3',5,5'-Tetrabromobisphenol A

> <Canonical>
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1

> <InChI Code>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <InChI Key>
VEORPZCZECFIRK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24241
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
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  1 18  4  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
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 24 26  4  0  0  0  0
 26  1  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
24241

> <CASRN>
79098-20-7

> <Name>
4-Chloropentylbenzene

> <Canonical>
CCCCCc1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3

> <InChI Key>
GPRIKJSAAYMDPC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24248
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
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 29 15  4  0  0  0  0
 14 30  1  0  0  0  0
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 10 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37  1  4  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
24248

> <CASRN>
79277-27-3

> <Name>
Thifensulfuron-methyl

> <Canonical>
Cc1[n]c(NC(=O)NS(=O)(=O)c2cc[s]c2C(=O)OC)[n]c([n]1)OC

> <InChI Code>
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

> <InChI Key>
AHTPATJNIAFOLR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24257
  -INDIGO-02281413432D

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 32  1  1  0  0  0  0
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  1 41  1  0  0  0  0
M  END
> <CERAPP_ID>
24257

> <CASRN>
79538-32-2

> <Name>
Tefluthrin

> <Canonical>
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1c(F)c(F)c(C)c(F)c1F

> <InChI Code>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-

> <InChI Key>
ZFHGXWPMULPQSE-WTKPLQERSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24262
  -INDIGO-02281413432D

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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  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
 27 32  4  0  0  0  0
 32  1  4  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  4   6   1   8  -1  19   1  21  -1
M  END
> <CERAPP_ID>
24262

> <CASRN>
79622-59-6

> <Name>
Fluazinam

> <Canonical>
[O-][N+](=O)c1cc(c(Cl)c(c1Nc1[n]cc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F

> <InChI Code>
InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)

> <InChI Key>
UZCGKGPEKUCDTF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24271
  -INDIGO-02281413432D

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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 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
 14 15  1  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 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34  1  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 39  1  0  0  0  0
 39 53  1  0  0  0  0
 38 54  1  0  0  0  0
 38 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67  1  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <CERAPP_ID>
24271

> <CASRN>
79902-63-9

> <Name>
Simvastatin

> <Canonical>
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21

> <InChI Code>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3

> <InChI Key>
RYMZZMVNJRMUDD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24276
  -INDIGO-02281413432D

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.1849    5.5942    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.1998    4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    4.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    3.0070    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.5472    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6324    3.4480    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.6882    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    5.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  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
  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 22  4  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 35  4  0  0  0  0
 35 36  4  0  0  0  0
 36  1  4  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
24276

> <CASRN>
79983-71-4

> <Name>
Hexaconazole

> <Canonical>
CCCCC(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

> <InChI Key>
STMIIPIFODONDC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10864
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
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 22 13  4  0  0  0  0
 22 23  1  0  0  0  0
  1 24  2  0  0  0  0
  1 25  2  0  0  0  0
M  END
> <CERAPP_ID>
10864

> <CASRN>
80-07-9

> <Name>
4,4'-Dichlorodiphenyl sulfone

> <Canonical>
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

> <InChI Key>
GPAPPPVRLPGFEQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10865
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  3  4  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  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
 21 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 16  4  0  0  0  0
 27 28  1  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <CERAPP_ID>
10865

> <CASRN>
80-08-0

> <Name>
Dapsone

> <Canonical>
Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1

> <InChI Code>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <InChI Key>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10870
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  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
  2  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
  2 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 20 11  4  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <CERAPP_ID>
10870

> <CASRN>
80-15-9

> <Name>
Cumene hydroperoxide

> <Canonical>
CC(C)(OO)c1ccccc1

> <InChI Code>
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

> <InChI Key>
YQHLDYVWEZKEOX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10874
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 12 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
 12 17  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31  1  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <CERAPP_ID>
10874

> <CASRN>
80-26-2

> <Name>
alpha-Terpinyl acetate

> <Canonical>
CC1CCC(CC=1)C(C)(C)OC(C)=O

> <InChI Code>
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3

> <InChI Key>
IGODOXYLBBXFDW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10875
  -INDIGO-02281413432D

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    4.1569   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34  1  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <CERAPP_ID>
10875

> <CASRN>
80-27-3

> <Name>
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoate

> <Canonical>
CC1CCC(CC=1)C(C)(C)OC(=O)CC

> <InChI Code>
InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3

> <InChI Key>
CMKQOKAXUWQAHG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10891
  -INDIGO-02281413432D

 35 35  0  0  0  0  0  0  0  0999 V2000
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    7.9999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1514   -0.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.7713    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 19 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
 19 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
 18 32  4  0  0  0  0
 32 33  1  0  0  0  0
 32 34  4  0  0  0  0
 34  1  4  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <CERAPP_ID>
10891

> <CASRN>
80-54-6

> <Name>
3-(4-tert-Butylphenyl)-2-methylpropanal

> <Canonical>
CC(C)(C)c1ccc(CC(C)C=O)cc1

> <InChI Code>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

> <InChI Key>
SDQFDHOLCGWZPU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10892
  -INDIGO-02281413432D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   -1.9203    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7342    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    2.5575    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  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
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17  1  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
 18 21  1  0  0  0  0
 17 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
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
10892

> <CASRN>
80-56-8

> <Name>
alpha-Pinene

> <Canonical>
CC1=CCC2CC1C2(C)C

> <InChI Code>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

> <InChI Key>
GRWFGVWFFZKLTI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11569
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26  1  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11569

> <CASRN>
8000-41-7

> <Name>
Terpineol

> <Canonical>
CC1CCC(CC=1)C(C)(C)O

> <InChI Code>
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

> <InChI Key>
WUOACPNHFRMFPN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13038
  -INDIGO-02281413432D

 60 60  0  0  0  0  0  0  0  0999 V2000
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 52  4  0  0  0  0
 52 53  1  0  0  0  0
 52 54  4  0  0  0  0
 54 55  1  0  0  0  0
 54 56  4  0  0  0  0
 56 57  1  0  0  0  0
 56 58  4  0  0  0  0
 58  1  4  0  0  0  0
 58 59  1  0  0  0  0
  1 60  1  0  0  0  0
M  CHG  1   4   1
M  END
> <CERAPP_ID>
13038

> <CASRN>
8001-54-5

> <Name>
Benzalkonium chloride

> <Canonical>
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <InChI Code>
InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1

> <InChI Key>
CYDRXTMLKJDRQH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
4.66E-4

> <Binding>
4.66E-4

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
77205.1662849478

> <Binding (AC50)>
77205.1662849478

$$$$
18961
  -INDIGO-02281413432D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   -4.0000    4.1570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    4.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000    1.3856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7182    4.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    6.9282    0.0000 H   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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21  5  4  0  0  0  0
 21 16  4  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 25  4  0  0  0  0
 31 32  1  0  0  0  0
 32 22  1  0  0  0  0
 32 33  2  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 26 36  1  0  0  0  0
 22 37  1  0  0  0  0
 18 38  1  0  0  0  0
 17 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <CERAPP_ID>
18961

> <CASRN>
8004-92-0

> <Name>
C.I. Acid yellow 3 disodium salt

> <Canonical>
OS(=O)(=O)c1cc(cc2ccc([n]c21)C1C(=O)c2ccccc2C1=O)S(O)(=O)=O

> <InChI Code>
InChI=1S/C18H11NO8S2/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27/h1-8,15H,(H,22,23,24)(H,25,26,27)

> <InChI Key>
OESPFRYVCUTRKF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12267
  -INDIGO-02281413432D

 18 17  0  0  0  0  0  0  0  0999 V2000
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  0  0  0  0
  2 17  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
12267

> <CASRN>
8018-01-7

> <Name>
Mancozeb

> <Canonical>
SC(=S)NCCNC(S)=S

> <InChI Code>
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

> <InChI Key>
AWYFNIZYMPNGAI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24308
  -INDIGO-02281413432D

 56 58  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
24308

> <CASRN>
80844-07-1

> <Name>
Etofenprox

> <Canonical>
CCOc1ccc(cc1)C(C)(C)COCc1cc(ccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3

> <InChI Key>
YREQHYQNNWYQCJ-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

> <Binding>
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100000.0

$$$$
10924
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
10924

> <CASRN>
81-81-2

> <Name>
Warfarin

> <Canonical>
CC(=O)CC(C1C(=O)c2ccccc2OC1=O)c1ccccc1

> <InChI Code>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,17H,11H2,1H3

> <InChI Key>
FQEPJUOLUDFINX-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
10928
  -INDIGO-02281413432D

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 26 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  0  0  0  0
 51 52  4  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 58 59  1  0  0  0  0
 58 60  4  0  0  0  0
 60 51  4  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  2  0  0  0  0
M  CHG  1  24   1
M  END
> <CERAPP_ID>
10928

> <CASRN>
81-88-9

> <Name>
Rhodamine B

> <Canonical>
CCN(CC)c1cc2[o+]c3cc(ccc3c(-c3ccccc3C(O)=O)c2cc1)N(CC)CC

> <InChI Code>
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

> <InChI Key>
CVAVMIODJQHEEH-UHFFFAOYSA-O

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24315
  -INDIGO-02281413432D

 66 67  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 29  1  1  0  0  0  0
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 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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 41 47  1  0  0  0  0
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 34 51  1  0  0  0  0
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 31 57  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65  1  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <CERAPP_ID>
24315

> <CASRN>
81131-70-6

> <Name>
Pravastatin sodium

> <Canonical>
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C21

> <InChI Code>
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)

> <InChI Key>
TUZYXOIXSAXUGO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24324
  -INDIGO-02281413432D

 34 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  2  4  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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
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 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 24 29  1  0  0  0  0
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 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34  1  2  0  0  0  0
M  END
> <CERAPP_ID>
24324

> <CASRN>
81334-34-1

> <Name>
Imazapyr

> <Canonical>
CC1(N=C(NC1=O)c1[n]cccc1C(O)=O)C(C)C

> <InChI Code>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)

> <InChI Key>
CLQMBPJKHLGMQK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24325
  -INDIGO-02281413432D

 40 42  0  0  0  0  0  0  0  0999 V2000
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  1 21  1  0  0  0  0
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 40  1  2  0  0  0  0
M  END
> <CERAPP_ID>
24325

> <CASRN>
81335-37-7

> <Name>
Imazaquin

> <Canonical>
CC(C)C1(C)N=C(NC1=O)c1[n]c2ccccc2cc1C(O)=O

> <InChI Code>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)

> <InChI Key>
CABMTIJINOIHOD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24328
  -INDIGO-02281413432D

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 23  3  2  0  0  0  0
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 33 35  1  0  0  0  0
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 31 39  4  0  0  0  0
 39  1  4  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <CERAPP_ID>
24328

> <CASRN>
81335-77-5

> <Name>
Imazethapyr

> <Canonical>
CCc1cc(C(O)=O)c([n]c1)C1NC(=O)C(C)(N=1)C(C)C

> <InChI Code>
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

> <InChI Key>
XVOKUMIPKHGGTN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24332
  -INDIGO-02281413432D

 41 42  0  0  0  0  0  0  0  0999 V2000
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  1 41  2  0  0  0  0
M  END
> <CERAPP_ID>
24332

> <CASRN>
81405-85-8

> <Name>
Imazethabenz

> <Canonical>
Cc1ccc(c(c1)C1NC(C)(C(C)C)C(=O)N=1)C(=O)OC

> <InChI Code>
InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)

> <InChI Key>
FFCCBBNQPIMUJI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24333
  -INDIGO-02281413432D

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   11.0851    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4707    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 34  4  0  0  0  0
 34 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 39 43  4  0  0  0  0
 43  1  4  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <CERAPP_ID>
24333

> <CASRN>
81406-37-3

> <Name>
Fluroxypyr-meptyl

> <Canonical>
CCCCCCC(C)OC(=O)COc1[n]c(F)c(Cl)c(N)c1Cl

> <InChI Code>
InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)

> <InChI Key>
OLZQTUCTGLHFTQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24343
  -INDIGO-02281413432D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   10.3212    1.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1272   -2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 20 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29  1  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <CERAPP_ID>
24343

> <CASRN>
81777-89-1

> <Name>
Clomazone

> <Canonical>
CC1(C)CON(Cc2ccccc2Cl)C1=O

> <InChI Code>
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

> <InChI Key>
KIEDNEWSYUYDSN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15049
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -5.5425   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6000    0.0000 H   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
  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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  2  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
15049

> <CASRN>
818-61-1

> <Name>
2-Hydroxyethyl acrylate

> <Canonical>
C=CC(=O)OCCO

> <InChI Code>
InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2

> <InChI Key>
OMIGHNLMNHATMP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10940
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7713    0.0000 Cl  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
    1.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <CERAPP_ID>
10940

> <CASRN>
82-68-8

> <Name>
Pentachloronitrobenzene

> <Canonical>
[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <InChI Code>
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

> <InChI Key>
LKPLKUMXSAEKID-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15054
  -INDIGO-02281413432D

 24 23  0  0  0  0  0  0  0  0999 V2000
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   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  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  2  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
> <CERAPP_ID>
15054

> <CASRN>
822-06-0

> <Name>
1,6-Diisocyanatohexane

> <Canonical>
O=C=NCCCCCCN=C=O

> <InChI Code>
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

> <InChI Key>
RRAMGCGOFNQTLD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24376
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24376

> <CASRN>
82469-79-2

> <Name>
Butyryl trihexyl citrate

> <Canonical>
CCCC(=O)OC(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)C(=O)OCCCCCC

> <InChI Code>
InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3

> <InChI Key>
GWVUTNGDMGTPFE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24378
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24378

> <CASRN>
82558-50-7

> <Name>
Isoxaben

> <Canonical>
CC(CC)(CC)c1cc(NC(=O)c2c(cccc2OC)OC)o[n]1

> <InChI Code>
InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)

> <InChI Key>
PMHURSZHKKJGBM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
12859
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
12859

> <CASRN>
826-62-0

> <Name>
3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione

> <Canonical>
O=C1OC(=O)C2C3CC(C=C3)C12

> <InChI Code>
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2

> <InChI Key>
KNDQHSIWLOJIGP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24386
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24386

> <CASRN>
82640-04-8

> <Name>
Raloxifene hydrochloride

> <Canonical>
Oc1ccc(cc1)-c1[s]c2cc(O)ccc2c1C(=O)c1ccc(cc1)OCCN1CCCCC1

> <InChI Code>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

> <InChI Key>
GZUITABIAKMVPG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.859

> <Binding>
0.859

> <Agonist_Class>
0

> <Antagonist_Class>
1

> <Binding_Class>
1

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
0.0272359197030673

> <Binding (AC50)>
0.0272359197030673

$$$$
24387
  -INDIGO-02281413432D

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 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 23  4  0  0  0  0
 32 33  1  0  0  0  0
 22 34  4  0  0  0  0
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 35 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 42  1  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
M  END
> <CERAPP_ID>
24387

> <CASRN>
82657-04-3

> <Name>
Bifenthrin

> <Canonical>
CC1(C)C(C1C=C(Cl)C(F)(F)F)C(=O)OCc1cccc(-c2ccccc2)c1C

> <InChI Code>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-

> <InChI Key>
OMFRMAHOUUJSGP-UNOMPAQXSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15075
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.5758   -0.2778    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
    0.0000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4425   -4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9897   -3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6041    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -1.7813    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20  2  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
15075

> <CASRN>
828-00-2

> <Name>
Dimethoxane

> <Canonical>
CC1OC(CC(C)O1)OC(C)=O

> <InChI Code>
InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3

> <InChI Key>
PHMNXPYGVPEQSJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10953
  -INDIGO-02281413432D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    3.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  2  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12  7  4  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  1  4  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
10953

> <CASRN>
83-32-9

> <Name>
Acenaphthene

> <Canonical>
C1Cc2cccc3cccc1c23

> <InChI Code>
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

> <InChI Key>
CWRYPZZKDGJXCA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10957
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  2  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <CERAPP_ID>
10957

> <CASRN>
83-41-0

> <Name>
3-Nitro-o-xylene

> <Canonical>
Cc1cccc(c1C)[N+]([O-])=O

> <InChI Code>
InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3

> <InChI Key>
FVHAWXWFPBPFOS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10965
  -INDIGO-02281413432D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   -0.2706    2.5746    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.7323    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9431   -1.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17  1  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
 18 21  1  0  0  0  0
M  END
> <CERAPP_ID>
10965

> <CASRN>
83-67-0

> <Name>
Theobromine

> <Canonical>
CN1c2[n]c[n](C)c2C(=O)NC1=O

> <InChI Code>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

> <InChI Key>
YAPQBXQYLJRXSA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10970
  -INDIGO-02281413432D

 47 49  0  0  0  0  0  0  0  0999 V2000
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   -4.8001    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000   -5.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9  1  1  0  0  0  0
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 25 26  1  0  0  0  0
 26  1  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 12 47  1  0  0  0  0
M  END
> <CERAPP_ID>
10970

> <CASRN>
83-88-5

> <Name>
Riboflavin

> <Canonical>
Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO

> <InChI Code>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <InChI Key>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15087
  -INDIGO-02281413432D

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 23  4  4  0  0  0  0
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M  END
> <CERAPP_ID>
15087

> <CASRN>
834-12-8

> <Name>
Ametryn

> <Canonical>
CCNc1[n]c(NC(C)C)[n]c([n]1)SC

> <InChI Code>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

> <InChI Key>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24420
  -INDIGO-02281413432D

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 13  4  4  0  0  0  0
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 38  1  4  0  0  0  0
M  END
> <CERAPP_ID>
24420

> <CASRN>
83657-24-3

> <Name>
Diniconazole

> <Canonical>
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)[n]1c[n]c[n]1

> <InChI Code>
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+

> <InChI Key>
FBOUIAKEJMZPQG-AWNIVKPZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15094
  -INDIGO-02281413432D

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 10 12  4  0  0  0  0
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 12 14  4  0  0  0  0
 14  5  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26 17  4  0  0  0  0
 26 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END
> <CERAPP_ID>
15094

> <CASRN>
838-85-7

> <Name>
Diphenyl phosphate

> <Canonical>
OP(=O)(Oc1ccccc1)Oc1ccccc1

> <InChI Code>
InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)

> <InChI Key>
ASMQGLCHMVWBQR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17980
  -INDIGO-02281413432D

 47 47  0  0  0  0  0  0  0  0999 V2000
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    4.2748   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6667    3.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8925    2.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    1.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6002   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4001   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6892    0.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -3.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0461   -2.1472    0.0000 H   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32 19  4  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 17 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <CERAPP_ID>
17980

> <CASRN>
83834-59-7

> <Name>
2-Ethylhexyl trans-4-methoxycinnamate

> <Canonical>
COc1ccc(C=CC(=O)OCC(CCCC)CC)cc1

> <InChI Code>
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+

> <InChI Key>
YBGZDTIWKVFICR-JLHYYAGUSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10993
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8144    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    5.5426    0.0000 H   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  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  2  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
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 23  5  4  0  0  0  0
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  4 25  2  0  0  0  0
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  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
10993

> <CASRN>
84-66-2

> <Name>
Diethyl phthalate

> <Canonical>
CCOC(=O)c1ccccc1C(=O)OCC

> <InChI Code>
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

> <InChI Key>
FLKPEMZONWLCSK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10998
  -INDIGO-02281413432D

 54 54  0  0  0  0  0  0  0  0999 V2000
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    3.9999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 13 34  2  0  0  0  0
  2 35  1  0  0  0  0
 35 36  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 39 47  1  0  0  0  0
 39 48  1  0  0  0  0
 38 49  1  0  0  0  0
 38 50  1  0  0  0  0
 37 51  1  0  0  0  0
 37 52  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
M  END
> <CERAPP_ID>
10998

> <CASRN>
84-75-3

> <Name>
Dihexyl phthalate

> <Canonical>
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC

> <InChI Code>
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

> <InChI Key>
KCXZNSGUUQJJTR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24439
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13  7  4  0  0  0  0
 13 14  4  0  0  0  0
 14  2  4  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
 15 18  2  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <CERAPP_ID>
24439

> <CASRN>
84087-01-4

> <Name>
Quinclorac

> <Canonical>
OC(=O)c1c2[n]cc(Cl)cc2ccc1Cl

> <InChI Code>
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

> <InChI Key>
FFSSWMQPCJRCRV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11009
  -INDIGO-02281413432D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 15  4  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11009

> <CASRN>
85-01-8

> <Name>
Phenanthrene

> <Canonical>
c1cc2ccccc2c2ccccc21

> <InChI Code>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <InChI Key>
YNPNZTXNASCQKK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11019
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -3.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.5913    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 12  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11019

> <CASRN>
85-40-5

> <Name>
1,2,3,6-Tetrahydrophthalimide

> <Canonical>
O=C1NC(=O)C2CC=CCC12

> <InChI Code>
InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)

> <InChI Key>
CIFFBTOJCKSRJY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11020
  -INDIGO-02281413432D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -3.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <CERAPP_ID>
11020

> <CASRN>
85-41-6

> <Name>
Phthalimide

> <Canonical>
O=C1NC(=O)c2ccccc12

> <InChI Code>
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

> <InChI Key>
XKJCHHZQLQNZHY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26128
  -INDIGO-02281413432D

 67 70  0  0  0  0  0  0  0  0999 V2000
   -3.8332   -1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    1.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3856   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1598   -4.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -5.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -6.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857   -4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   -4.9569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855   -6.3426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855   -3.5714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -6.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -6.3426    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    6.9855   -7.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 10 33  2  0  0  0  0
  9 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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  9 44  1  0  0  0  0
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  1 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 48  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 61 64  1  0  0  0  0
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 48 66  1  0  0  0  0
  1 67  1  0  0  0  0
M  END
> <CERAPP_ID>
26128

> <CASRN>
851916-42-2

> <Name>
MK-812

> <Canonical>
CC(C)C1(CC(CC1)NC1CCOCC1OC)C(=O)N1Cc2cc(c[n]c2CC1)C(F)(F)F

> <InChI Code>
InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3

> <InChI Key>
MTMDXAIUENDNDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24479
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -2.2419    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721    1.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    3.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4451    0.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  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
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14  1  4  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
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <CERAPP_ID>
24479

> <CASRN>
85264-33-1

> <Name>
(3,5-Dimethyl-1H-pyrazol-1-yl)methanol

> <Canonical>
Cc1cc(C)[n][n]1CO

> <InChI Code>
InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3

> <InChI Key>
OBENDWOJIFFDLZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
17343
  -INDIGO-02281413432D

 84 84  0  0  0  0  0  0  0  0999 V2000
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 81 83  4  0  0  0  0
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 83 84  1  0  0  0  0
M  END
> <CERAPP_ID>
17343

> <CASRN>
85507-79-5

> <Name>
Phthalic acid, diundecyl ester, branched and linear

> <Canonical>
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC

> <InChI Code>
InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3

> <InChI Key>
QQVHEQUEHCEAKS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24488
  -INDIGO-02281413432D

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  8 37  1  0  0  0  0
M  END
> <CERAPP_ID>
24488

> <CASRN>
85509-19-9

> <Name>
Flusilazole

> <Canonical>
C[Si](C[n]1c[n]c[n]1)(c1ccc(F)cc1)c1ccc(F)cc1

> <InChI Code>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

> <InChI Key>
FQKUGOMFVDPBIZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24489
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24489

> <CASRN>
85532-75-8

> <Name>
PK 11195

> <Canonical>
CCC(C)N(C)C(=O)c1cc2ccccc2c([n]1)-c1ccccc1Cl

> <InChI Code>
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

> <InChI Key>
RAVIZVQZGXBOQO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11057
  -INDIGO-02281413432D

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 28  2  1  0  0  0  0
 28 22  4  0  0  0  0
 25 29  1  0  0  0  0
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 23 31  1  0  0  0  0
M  END
> <CERAPP_ID>
11057

> <CASRN>
86-50-0

> <Name>
Gusathion

> <Canonical>
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O

> <InChI Code>
InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

> <InChI Key>
CJJOSEISRRTUQB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11060
  -INDIGO-02281413432D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 14 15  4  0  0  0  0
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 20 14  4  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11060

> <CASRN>
86-73-7

> <Name>
Fluorene

> <Canonical>
C1c2ccccc2-c2ccccc21

> <InChI Code>
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

> <InChI Key>
NIHNNTQXNPWCJQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
10371
  -INDIGO-02281413432D

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 13 21  1  0  0  0  0
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M  END
> <CERAPP_ID>
10371

> <CASRN>
86-87-3

> <Name>
NAA

> <Canonical>
OC(=O)Cc1cccc2ccccc21

> <InChI Code>
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

> <InChI Key>
PRPINYUDVPFIRX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
13784
  -INDIGO-02281413432D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 18  1  2  0  0  0  0
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M  END
> <CERAPP_ID>
13784

> <CASRN>
860-22-0

> <Name>
C.I. Acid Blue 74

> <Canonical>
OS(=O)(=O)c1cc2c(cc1)N=C(C1Nc3ccc(cc3C1=O)S(O)(=O)=O)C2=O

> <InChI Code>
InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,13,17H,(H,21,22,23)(H,24,25,26)

> <InChI Key>
JNWVIISDWNCOCN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26171
  -INDIGO-02281413432D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   -0.0001   -4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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 36 24  4  0  0  0  0
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 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45  1  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <CERAPP_ID>
26171

> <CASRN>
862243-29-6

> <Name>
AVE9423

> <Canonical>
OC(=O)c1ccccc1N1C=C(C(=O)c2cc(Nc3c(Cl)cc(F)cc3F)c(Cl)cc12)C(O)=O

> <InChI Code>
InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)

> <InChI Key>
OEMJXSVJXPIFMA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24514
  -INDIGO-02281413432D

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 33  1  4  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <CERAPP_ID>
24514

> <CASRN>
86386-73-4

> <Name>
Fluconazole

> <Canonical>
OC(C[n]1c[n]c[n]1)(C[n]1c[n]c[n]1)c1ccc(F)cc1F

> <InChI Code>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <InChI Key>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
26172
  -INDIGO-02281413432D

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  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
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 18  5  4  0  0  0  0
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  3 28  1  0  0  0  0
  2 29  2  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
26172

> <CASRN>
864283-48-7

> <Name>
GSK232420A

> <Canonical>
NC(=O)CN(CC(F)(F)F)c1cc(c(cc1)C#N)C(F)(F)F

> <InChI Code>
InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)

> <InChI Key>
ZDYGKWOTFUOWOA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24520
  -INDIGO-02281413432D

 37 38  0  0  0  0  0  0  0  0999 V2000
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   -2.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36  2  4  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <CERAPP_ID>
24520

> <CASRN>
86479-06-3

> <Name>
Hexaflumuron

> <Canonical>
O=C(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)NC(=O)c1c(F)cccc1F

> <InChI Code>
InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

> <InChI Key>
RGNPBRKPHBKNKX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11071
  -INDIGO-02281413432D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  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
  6 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 14 24  4  0  0  0  0
 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  1  1  0  0  0  0
 26 11  4  0  0  0  0
 13 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11071

> <CASRN>
87-01-4

> <Name>
7-(Dimethylamino)-4-methylcoumarin

> <Canonical>
CC1=CC(=O)Oc2cc(ccc12)N(C)C

> <InChI Code>
InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3

> <InChI Key>
GZEYLLPOQRZUDF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11083
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   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
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 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
  1 24  2  0  0  0  0
M  END
> <CERAPP_ID>
11083

> <CASRN>
87-24-1

> <Name>
Ethyl 2-methylbenzoate

> <Canonical>
Cc1ccccc1C(=O)OCC

> <InChI Code>
InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

> <InChI Key>
SOUAXOGPALPTTC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11084
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2144    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11084

> <CASRN>
87-25-2

> <Name>
Ethyl anthranilate

> <Canonical>
CCOC(=O)c1ccccc1N

> <InChI Code>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3

> <InChI Key>
TWLLPUMZVVGILS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11096
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Cl  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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11096

> <CASRN>
87-61-6

> <Name>
1,2,3-Trichlorobenzene

> <Canonical>
Clc1c(Cl)cccc1Cl

> <InChI Code>
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

> <InChI Key>
RELMFMZEBKVZJC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11097
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11097

> <CASRN>
87-62-7

> <Name>
2,6-Dimethylaniline

> <Canonical>
Cc1cccc(C)c1N

> <InChI Code>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <InChI Key>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11100
  -INDIGO-02281413432D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 Cl  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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 Cl  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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <CERAPP_ID>
11100

> <CASRN>
87-68-3

> <Name>
Hexachloro-1,3-butadiene

> <Canonical>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

> <InChI Code>
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

> <InChI Key>
RWNKSTSCBHKHTB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11101
  -INDIGO-02281413432D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11101

> <CASRN>
87-69-4

> <Name>
L-Tartaric acid

> <Canonical>
OC(=O)C(O)C(O)C(O)=O

> <InChI Code>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <InChI Key>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11108
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11108

> <CASRN>
87-86-5

> <Name>
Pentachlorophenol

> <Canonical>
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <InChI Code>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <InChI Key>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11110
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   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
  3  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <CERAPP_ID>
11110

> <CASRN>
87-90-1

> <Name>
Symclosene

> <Canonical>
O=C1N(Cl)C(=O)N(Cl)C(=O)N1Cl

> <InChI Code>
InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

> <InChI Key>
YRIZYWQGELRKNT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15140
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3831    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.5912    0.0000 H   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
   -1.5650    0.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -2.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    1.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.0907    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12  2  1  0  0  0  0
 12 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
> <CERAPP_ID>
15140

> <CASRN>
872-50-4

> <Name>
N-Methyl-2-pyrrolidone

> <Canonical>
CN1CCCC1=O

> <InChI Code>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <InChI Key>
SECXISVLQFMRJM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24549
  -INDIGO-02281413432D

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.4620   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -3.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2623    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2620    3.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4621    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0623    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2623    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8621    3.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0620    4.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0620    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621    4.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0623    1.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 50  1  0  0  0  0
 27 51  4  0  0  0  0
 51 20  4  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <CERAPP_ID>
24549

> <CASRN>
87546-18-7

> <Name>
Flumiclorac-pentyl

> <Canonical>
CCCCCOC(=O)COc1cc(c(F)cc1Cl)N1C(=O)C2CCCCC=2C1=O

> <InChI Code>
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

> <InChI Key>
IRECWLYBCAZIJM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24551
  -INDIGO-02281413432D

 35 35  0  0  0  0  0  0  0  0999 V2000
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    1.3226   -2.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228    0.9600    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
  7 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  4  0  0  0  0
 22 23  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
 22 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  4  0  0  0  0
 30 21  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  1 35  2  0  0  0  0
M  END
> <CERAPP_ID>
24551

> <CASRN>
87674-68-8

> <Name>
Dimethenamid

> <Canonical>
COCC(C)N(C(=O)CCl)c1c(C)c[s]c1C

> <InChI Code>
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

> <InChI Key>
JLYFCTQDENRSOL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11156
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 O   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
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   -3.9999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  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
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  4  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11156

> <CASRN>
877-24-7

> <Name>
Monopotassium phthalate

> <Canonical>
OC(=O)c1ccccc1C(O)=O

> <InChI Code>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <InChI Key>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24559
  -INDIGO-02281413432D

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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 20  4  0  0  0  0
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 22  7  4  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33  2  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 40  1  0  0  0  0
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 34 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <CERAPP_ID>
24559

> <CASRN>
87820-88-0

> <Name>
Tralkoxydim

> <Canonical>
CCON=C(CC)C1C(=O)CC(CC1=O)c1c(C)cc(C)cc1C

> <InChI Code>
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,20H,6-7,10-11H2,1-5H3

> <InChI Key>
ZHDPLQKJJVUBDP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11115
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11115

> <CASRN>
88-06-2

> <Name>
2,4,6-Trichlorophenol

> <Canonical>
Oc1c(Cl)cc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <InChI Key>
LINPIYWFGCPVIE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11118
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -2.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    1.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -1.7323    0.0000 H   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
    1.5217   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    1.8706    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  1  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11118

> <CASRN>
88-12-0

> <Name>
N-Vinyl-2-pyrrolidone

> <Canonical>
C=CN1CCCC1=O

> <InChI Code>
InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2

> <InChI Key>
WHNWPMSKXPGLAX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11126
  -INDIGO-02281413432D

 63 64  0  0  0  0  0  0  0  0999 V2000
    7.2001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854   -2.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792   -2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4570   -1.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0541    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    2.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576    0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014   -0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028   -0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0555    0.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4000    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6000    8.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    4.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    6.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    8.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    8.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    6.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    6.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -0.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -2.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  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
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  1  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 33 41  4  0  0  0  0
 41 42  1  0  0  0  0
 41 43  4  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 43 57  4  0  0  0  0
 57 30  4  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <CERAPP_ID>
11126

> <CASRN>
88-24-4

> <Name>
2,2'-Methylenebis(ethyl-6-tert-butylphenol)

> <Canonical>
CC(C)(C)c1cc(CC)cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c1O

> <InChI Code>
InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3

> <InChI Key>
GPNYZBKIGXGYNU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11131
  -INDIGO-02281413432D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   -2.9613   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939    1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127   -1.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5320    1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    0.7035    0.0000 H   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21  1  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 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 21 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <CERAPP_ID>
11131

> <CASRN>
88-41-5

> <Name>
2-tert-Butylcyclohexyl acetate

> <Canonical>
CC(=O)OC1CCCCC1C(C)(C)C

> <InChI Code>
InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3

> <InChI Key>
FINOAUDUYKVGDS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11137
  -INDIGO-02281413432D

 38 38  0  0  0  0  0  0  0  0999 V2000
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   -4.7999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0285   -1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0285    1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9758   -1.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6258    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6285   -1.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.7713    0.0000 H   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
  1  4  4  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 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
  5 14  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
  4 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 23 37  4  0  0  0  0
 37  1  4  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
11137

> <CASRN>
88-58-4

> <Name>
2,5-Di-tert-butylbenzene-1,4-diol

> <Canonical>
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C

> <InChI Code>
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

> <InChI Key>
JZODKRWQWUWGCD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11143
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -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
    1.5036    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11143

> <CASRN>
88-69-7

> <Name>
2-Isopropylphenol

> <Canonical>
CC(C)c1ccccc1O

> <InChI Code>
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

> <InChI Key>
CRBJBYGJVIBWIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11144
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    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
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
M  CHG  2   1   1  16  -1
M  END
> <CERAPP_ID>
11144

> <CASRN>
88-72-2

> <Name>
2-Nitrotoluene

> <Canonical>
Cc1ccccc1[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3

> <InChI Key>
PLAZTCDQAHEYBI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11146
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 N   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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
M  CHG  2   1   1  15  -1
M  END
> <CERAPP_ID>
11146

> <CASRN>
88-74-4

> <Name>
2-Nitroaniline

> <Canonical>
Nc1ccccc1[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

> <InChI Key>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11150
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.5999    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    2.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25  2  4  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  1 29  1  0  0  0  0
M  CHG  4  20   1  21  -1  26   1  27  -1
M  END
> <CERAPP_ID>
11150

> <CASRN>
88-85-7

> <Name>
Dinoseb

> <Canonical>
CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O

> <InChI Code>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

> <InChI Key>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24579
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24579

> <CASRN>
88671-89-0

> <Name>
Myclobutanil

> <Canonical>
CCCCC(C[n]1c[n]c[n]1)(C#N)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

> <InChI Key>
HZJKXKUJVSEEFU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11159
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11159

> <CASRN>
89-04-3

> <Name>
Trioctyl trimellitate

> <Canonical>
CCCCCCCCOC(=O)c1ccc(cc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

> <InChI Code>
InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3

> <InChI Key>
JNXDCMUUZNIWPQ-UHFFFAOYSA-N

> <Agonist>
0.0

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0.0

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> <Agonist_Class>
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> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11181
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   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
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  7  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  END
> <CERAPP_ID>
11181

> <CASRN>
89-71-4

> <Name>
Methyl 2-methylbenzoate

> <Canonical>
Cc1ccccc1C(=O)OC

> <InChI Code>
InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3

> <InChI Key>
WVWZECQNFWFVFW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11182
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   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
    0.2778    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -2.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  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
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11182

> <CASRN>
89-72-5

> <Name>
2-(Butan-2-yl)phenol

> <Canonical>
CCC(C)c1ccccc1O

> <InChI Code>
InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3

> <InChI Key>
NGFPWHGISWUQOI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11184
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.3999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    3.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -1.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1478   -3.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    2.9613    0.0000 H   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
  2  4  1  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 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
 24  1  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <CERAPP_ID>
11184

> <CASRN>
89-78-1

> <Name>
dl-Menthol

> <Canonical>
CC(C)C1CCC(C)CC1O

> <InChI Code>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

> <InChI Key>
NOOLISFMXDJSKH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11191
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 O   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
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  4  0  0  0  0
 16  2  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <CERAPP_ID>
11191

> <CASRN>
89-87-2

> <Name>
1,3-Dimethyl-4-nitrobenzene

> <Canonical>
Cc1cc(C)c(cc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3

> <InChI Key>
BBUPBICWUURTNP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11193
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   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
  1  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  1  4  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 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11193

> <CASRN>
90-00-6

> <Name>
2-Ethylphenol

> <Canonical>
CCc1ccccc1O

> <InChI Code>
InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

> <InChI Key>
IXQGCWUGDFDQMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11195
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  3  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11195

> <CASRN>
90-02-8

> <Name>
Salicylaldehyde

> <Canonical>
Oc1ccccc1C=O

> <InChI Code>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

> <InChI Key>
SMQUZDBALVYZAC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11197
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11197

> <CASRN>
90-04-0

> <Name>
2-Anisidine

> <Canonical>
COc1ccccc1N

> <InChI Code>
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

> <InChI Key>
VMPITZXILSNTON-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11198
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11198

> <CASRN>
90-05-1

> <Name>
2-Methoxyphenol

> <Canonical>
COc1ccccc1O

> <InChI Code>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <InChI Key>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11199
  -INDIGO-02281413432D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    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
    3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  2  4  0  0  0  0
 15  9  4  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
11199

> <CASRN>
90-12-0

> <Name>
1-Methylnaphthalene

> <Canonical>
Cc1cccc2ccccc21

> <InChI Code>
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

> <InChI Key>
QPUYECUOLPXSFR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11222
  -INDIGO-02281413432D

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    7.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9283    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  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
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 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
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 17 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 32  1  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
  1 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <CERAPP_ID>
11222

> <CASRN>
90-72-2

> <Name>
2,4,6-Tris(dimethylaminomethyl)phenol

> <Canonical>
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1

> <InChI Code>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <InChI Key>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11229
  -INDIGO-02281413432D

 40 41  0  0  0  0  0  0  0  0999 V2000
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    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    3.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282    5.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    5.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7282    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5714   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  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
 10 12  1  0  0  0  0
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  9 14  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
  8 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20  3  4  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 37  4  0  0  0  0
 37 38  1  0  0  0  0
 37 39  4  0  0  0  0
 39 22  4  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <CERAPP_ID>
11229

> <CASRN>
90-94-8

> <Name>
Michler's ketone

> <Canonical>
CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C

> <InChI Code>
InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3

> <InChI Key>
VVBLNCFGVYUYGU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19002
  -INDIGO-02281413432D

 27 26  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  1  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
  8 10  1  0  0  0  0
  8 11  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
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 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
  6 22  1  0  0  0  0
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  4 24  1  0  0  0  0
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  1 26  1  0  0  0  0
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M  END
> <CERAPP_ID>
19002

> <CASRN>
9003-11-6

> <Name>
Pluronic F-127

> <Canonical>
CC(COCCO)OCCO

> <InChI Code>
InChI=1S/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3

> <InChI Key>
OQNWUUGFAWNUME-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
19025
  -INDIGO-02281413432D

 61 60  0  0  0  0  0  0  0  0999 V2000
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   -3.2000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 34  1  0  0  0  0
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 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
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  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  1 55  1  0  0  0  0
 55 56  1  0  0  0  0
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  1 60  1  0  0  0  0
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M  END
> <CERAPP_ID>
19025

> <CASRN>
9004-96-0

> <Name>
Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-hydroxy-

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)OCCO

> <InChI Code>
InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9-

> <InChI Key>
MUHFRORXWCGZGE-KTKRTIGZSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

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0.0

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$$$$
19033
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19033

> <CASRN>
9005-65-6

> <Name>
Polysorbate 80

> <Canonical>
CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OC(CC1OCCO)OCCO

> <InChI Code>
InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+

> <InChI Key>
RGPBUVUVZKQNHD-MDZDMXLPSA-N

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0.0

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0.0

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0.0

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0

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100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
19046
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
19046

> <CASRN>
9016-00-6

> <Name>
Polydimethylsiloxane

> <Canonical>
C[Si](C)=O

> <InChI Code>
InChI=1S/C2H6OSi/c1-4(2)3/h1-2H3

> <InChI Key>
SEUDSDUUJXTXSV-UHFFFAOYSA-N

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0.0

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0.0

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0.0

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0

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0

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100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11727
  -INDIGO-02281413432D

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 22 23  1  0  0  0  0
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  9 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28  4  4  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11727

> <CASRN>
9016-87-9

> <Name>
Isocyanic acid, polymethylenepolyphenylene ester

> <Canonical>
O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1

> <InChI Code>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

> <InChI Key>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11237
  -INDIGO-02281413432D

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    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
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 14  8  4  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11237

> <CASRN>
91-20-3

> <Name>
Naphthalene

> <Canonical>
c1cccc2ccccc21

> <InChI Code>
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

> <InChI Key>
UFWIBTONFRDIAS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11239
  -INDIGO-02281413432D

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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  2  4  0  0  0  0
  8  9  4  0  0  0  0
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 11 13  4  0  0  0  0
 13  1  4  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11239

> <CASRN>
91-22-5

> <Name>
Quinoline

> <Canonical>
c1cccc2[n]cccc21

> <InChI Code>
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

> <InChI Key>
SMWDFEZZVXVKRB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11247
  -INDIGO-02281413432D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   -0.0000    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    4.8000    0.0000 H   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  4  0  0  0  0
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  7  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 17  3  4  0  0  0  0
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 20 29  1  0  0  0  0
 29  2  2  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
  4 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <CERAPP_ID>
11247

> <CASRN>
91-53-2

> <Name>
Ethoxyquin

> <Canonical>
CC1=CC(C)(C)Nc2ccc(cc12)OCC

> <InChI Code>
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

> <InChI Key>
DECIPOUIJURFOJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11251
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
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  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  4  0  0  0  0
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 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  4  0  0  0  0
 19  1  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11251

> <CASRN>
91-59-8

> <Name>
2-Naphthylamine

> <Canonical>
Nc1cc2ccccc2cc1

> <InChI Code>
InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

> <InChI Key>
JBIJLHTVPXGSAM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11253
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
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 14  2  4  0  0  0  0
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  9 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11253

> <CASRN>
91-62-3

> <Name>
6-Methylquinoline

> <Canonical>
Cc1cc2ccc[n]c2cc1

> <InChI Code>
InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3

> <InChI Key>
LUYISICIYVKBTA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11255
  -INDIGO-02281413432D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  7  4  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11255

> <CASRN>
91-64-5

> <Name>
Coumarin

> <Canonical>
O=C1C=Cc2ccccc2O1

> <InChI Code>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

> <InChI Key>
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11257
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.6001    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11257

> <CASRN>
91-66-7

> <Name>
N,N-Diethylaniline

> <Canonical>
CCN(CC)c1ccccc1

> <InChI Code>
InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

> <InChI Key>
GGSUCNLOZRCGPQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24645
  -INDIGO-02281413432D

 61 61  0  0  0  0  0  0  0  0999 V2000
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   11.2000    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6002   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6002   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5999   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2001   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  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
 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  1 52  4  0  0  0  0
 52 53  1  0  0  0  0
 52 54  4  0  0  0  0
 54 55  1  0  0  0  0
 54 56  4  0  0  0  0
 56 57  1  0  0  0  0
 56 58  4  0  0  0  0
 58 59  1  0  0  0  0
 58 60  4  0  0  0  0
 60  1  4  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <CERAPP_ID>
24645

> <CASRN>
91082-17-6

> <Name>
C10-21 sulfonic acids phenyl esters

> <Canonical>
CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1

> <InChI Code>
InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(22,23)24-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3

> <InChI Key>
UDKSLGIUCGAZTK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
23505
  -INDIGO-02281413432D

 50 52  0  0  0  0  0  0  0  0999 V2000
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   -1.0284   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
23505

> <CASRN>
91465-08-6

> <Name>
lambda-Cyhalothrin

> <Canonical>
CC1(C)C(C1C=C(Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1

> <InChI Code>
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

> <InChI Key>
ZXQYGBMAQZUVMI-UNOMPAQXSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15182
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15182

> <CASRN>
919-30-2

> <Name>
3-Aminopropyltriethoxysilane

> <Canonical>
CCO[Si](CCCN)(OCC)OCC

> <InChI Code>
InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3

> <InChI Key>
WYTZZXDRDKSJID-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11289
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  4  0  0  0  0
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 10  1  4  0  0  0  0
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M  END
> <CERAPP_ID>
11289

> <CASRN>
92-52-4

> <Name>
Biphenyl

> <Canonical>
c1ccccc1-c1ccccc1

> <InChI Code>
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

> <InChI Key>
ZUOUZKKEUPVFJK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11301
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11301

> <CASRN>
92-84-2

> <Name>
Phenothiazine

> <Canonical>
c1cccc2Nc3ccccc3Sc21

> <InChI Code>
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

> <InChI Key>
WJFKNYWRSNBZNX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15196
  -INDIGO-02281413432D

 29 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
> <CERAPP_ID>
15196

> <CASRN>
924-16-3

> <Name>
N-Nitrosodibutylamine

> <Canonical>
CCCCN(CCCC)N=O

> <InChI Code>
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3

> <InChI Key>
YGJHZCLPZAZIHH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
14197
  -INDIGO-02281413432D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    3.2000   -0.0000    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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M  END
> <CERAPP_ID>
14197

> <CASRN>
928-96-1

> <Name>
(Z)-3-Hexen-1-ol

> <Canonical>
CCC=CCCO

> <InChI Code>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

> <InChI Key>
UFLHIIWVXFIJGU-ONEGZZNKSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
25224
  -INDIGO-02281413432D

 54 56  0  0  0  0  0  0  0  0999 V2000
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M  END
> <CERAPP_ID>
25224

> <CASRN>
929601-09-2

> <Name>
SR58611

> <Canonical>
CCOC(=O)COc1ccc2CCC(Cc2c1)NCC(O)c1cccc(Cl)c1

> <InChI Code>
InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3

> <InChI Key>
RDJQCOBTKKAQAH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11314
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
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 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  4  0  0  0  0
 22  2  4  0  0  0  0
 22 23  1  0  0  0  0
  1 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
> <CERAPP_ID>
11314

> <CASRN>
93-15-2

> <Name>
Methyleugenol

> <Canonical>
COc1ccc(CC=C)cc1OC

> <InChI Code>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

> <InChI Key>
ZYEMGPIYFIJGTP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11332
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   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
   -0.2779    1.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11332

> <CASRN>
93-56-1

> <Name>
Styrene glycol

> <Canonical>
OCC(O)c1ccccc1

> <InChI Code>
InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2

> <InChI Key>
PWMWNFMRSKOCEY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11336
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8001    0.0000 O   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
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    3.2000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  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
> <CERAPP_ID>
11336

> <CASRN>
93-65-2

> <Name>
Mecoprop

> <Canonical>
Cc1cc(Cl)ccc1OC(C)C(O)=O

> <InChI Code>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

> <InChI Key>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11343
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  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
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11343

> <CASRN>
93-76-5

> <Name>
2,4,5-Trichlorophenoxyacetic acid

> <Canonical>
OC(=O)COc1cc(Cl)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

> <InChI Key>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11348
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2144    0.0000 H   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 10  4  0  0  0  0
 19 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  END
> <CERAPP_ID>
11348

> <CASRN>
93-89-0

> <Name>
Ethyl benzoate

> <Canonical>
CCOC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <InChI Key>
MTZQAGJQAFMTAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11350
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3856   -0.7999    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
   -1.0285    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -4.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -3.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.5999    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
  1 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11350

> <CASRN>
93-92-5

> <Name>
Benzenemethanol, alpha-methyl-, acetate

> <Canonical>
CC(=O)OC(C)c1ccccc1

> <InChI Code>
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

> <InChI Key>
QUMXDOLUJCHOAY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11352
  -INDIGO-02281413432D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -1.6000    0.0000 H   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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 O   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  3  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 14  4  0  0  0  0
 23 24  1  0  0  0  0
  1 25  2  0  0  0  0
M  END
> <CERAPP_ID>
11352

> <CASRN>
93-99-2

> <Name>
Phenyl benzoate

> <Canonical>
O=C(Oc1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

> <InChI Key>
FCJSHPDYVMKCHI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15222
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8967   -0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    3.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.9835    0.0000 H   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
  3  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  3  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <CERAPP_ID>
15222

> <CASRN>
930-55-2

> <Name>
N-Nitrosopyrrolidine

> <Canonical>
O=NN1CCCC1

> <InChI Code>
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2

> <InChI Key>
WNYADZVDBIBLJJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15242
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.2256    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    3.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    3.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    2.4141    0.0000 O   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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  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
 14 23  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
> <CERAPP_ID>
15242

> <CASRN>
938-16-9

> <Name>
tert-Butyl phenyl ketone

> <Canonical>
CC(C)(C)C(=O)c1ccccc1

> <InChI Code>
InChI=1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

> <InChI Key>
OECPUBRNDKXFDX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11356
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 O   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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 10  4  0  0  0  0
 22 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <CERAPP_ID>
11356

> <CASRN>
94-08-6

> <Name>
Ethyl 4-methylbenzoate

> <Canonical>
Cc1ccc(cc1)C(=O)OCC

> <InChI Code>
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

> <InChI Key>
NWPWRAWAUYIELB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11357
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  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
 17 21  4  0  0  0  0
 21  1  4  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11357

> <CASRN>
94-09-7

> <Name>
Ethyl 4-aminobenzoate

> <Canonical>
CCOC(=O)c1ccc(N)cc1

> <InChI Code>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

> <InChI Key>
BLFLLBZGZJTVJG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11370
  -INDIGO-02281413432D

 70 69  0  0  0  0  0  0  0  0999 V2000
   13.8565   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2421   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 13 24  1  0  0  0  0
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  5 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 39 40  1  0  0  0  0
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 46 55  1  0  0  0  0
 45 56  1  0  0  0  0
 45 57  1  0  0  0  0
 37 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
M  END
> <CERAPP_ID>
11370

> <CASRN>
94-28-0

> <Name>
Triethylene glycol bis(2-ethylhexanoate)

> <Canonical>
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CCCC)CC

> <InChI Code>
InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3

> <InChI Key>
FRQDZJMEHSJOPU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11381
  -INDIGO-02281413432D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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  7  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
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 14  4  4  0  0  0  0
 14 15  1  0  0  0  0
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  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11381

> <CASRN>
94-59-7

> <Name>
Safrole

> <Canonical>
C=CCc1ccc2OCOc2c1

> <InChI Code>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

> <InChI Key>
ZMQAAUBTXCXRIC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11382
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  2  0  0  0  0
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 15 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27  1  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <CERAPP_ID>
11382

> <CASRN>
94-60-0

> <Name>
Dimethyl hexahydroterephthalate

> <Canonical>
COC(=O)C1CCC(CC1)C(=O)OC

> <InChI Code>
InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3

> <InChI Key>
LNGAGQAGYITKCW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11386
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   -2.3999   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 H   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
    0.8001    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <CERAPP_ID>
11386

> <CASRN>
94-71-3

> <Name>
2-Ethoxyphenol

> <Canonical>
CCOc1ccccc1O

> <InChI Code>
InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3

> <InChI Key>
MOEFFSWKSMRFRQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11387
  -INDIGO-02281413432D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2144    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  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
 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <CERAPP_ID>
11387

> <CASRN>
94-74-6

> <Name>
2-Methyl-4-chlorophenoxyacetic acid

> <Canonical>
Cc1cc(Cl)ccc1OCC(O)=O

> <InChI Code>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <InChI Key>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11388
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -4.1569   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <CERAPP_ID>
11388

> <CASRN>
94-75-7

> <Name>
2,4-Dichlorophenoxyacetic acid

> <Canonical>
OC(=O)COc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

> <InChI Key>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11390
  -INDIGO-02281413432D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0852    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8000    0.0000 O   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 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
 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
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
  1 31  2  0  0  0  0
M  END
> <CERAPP_ID>
11390

> <CASRN>
94-80-4

> <Name>
Butyl (2,4-dichlorophenoxy)acetate

> <Canonical>
CCCCOC(=O)COc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

> <InChI Key>
UQMRAFJOBWOFNS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11391
  -INDIGO-02281413432D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    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
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -5.5426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.6000    0.0000 H   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
  3  4  1  0  0  0  0
  1  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  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  9  4  0  0  0  0
 18 19  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
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11391

> <CASRN>
94-81-5

> <Name>
4-(2-Methyl-4-chlorophenoxy)butyric acid

> <Canonical>
Cc1cc(Cl)ccc1OCCCC(O)=O

> <InChI Code>
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

> <InChI Key>
LLWADFLAOKUBDR-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11392
  -INDIGO-02281413432D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1568    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.8000    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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    1.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  4  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  3 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24  1  4  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <CERAPP_ID>
11392

> <CASRN>
94-82-6

> <Name>
4-(2,4-Dichlorophenoxy)butyric acid

> <Canonical>
OC(=O)CCCOc1ccc(Cl)cc1Cl

> <InChI Code>
InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)

> <InChI Key>
YIVXMZJTEQBPQO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11395
  -INDIGO-02281413432D

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.5999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    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
   -0.2777    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    2.7713    0.0000 H   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
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 12  4  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 31 32  1  0  0  0  0
 31 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37  1  4  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <CERAPP_ID>
11395

> <CASRN>
94-91-7

> <Name>
N,N'-Disalicylidene-1,2-diaminopropane

> <Canonical>
CC(CN=Cc1ccccc1O)N=Cc1ccccc1O

> <InChI Code>
InChI=1S/C17H18N2O2/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20/h2-9,11-13,20-21H,10H2,1H3/b18-11+,19-12+

> <InChI Key>
RURPJGZXBHYNEM-GDAWTGGTSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11396
  -INDIGO-02281413432D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.1200    1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    0.5543    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
   -1.0285   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -3.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -3.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    2.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311   -0.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    1.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    1.9399    0.0000 H   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <CERAPP_ID>
11396

> <CASRN>
94-96-2

> <Name>
2-Ethyl-1,3-hexanediol

> <Canonical>
CCC(CO)C(O)CCC

> <InChI Code>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <InChI Key>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15250
  -INDIGO-02281413432D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19  1  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <CERAPP_ID>
15250

> <CASRN>
941-69-5

> <Name>
1-Phenyl-1H-pyrrole-2,5-dione

> <Canonical>
O=C1C=CC(=O)N1c1ccccc1

> <InChI Code>
InChI=1S/C10H7NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H

> <InChI Key>
HIDBROSJWZYGSZ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24717
  -INDIGO-02281413432D

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.4317    4.5472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0461    3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    6.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    4.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -2.3419    0.0000 H   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
   -1.5035   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -0.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    3.7986    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.7639    3.6869    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -1.3632    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    5.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    6.1989    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.2193    5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    5.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    3.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -0.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    1.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  1  0  0  0  0
 26 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 24  4  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 35  4  0  0  0  0
 35 36  1  0  0  0  0
 35 37  4  0  0  0  0
 37  2  4  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <CERAPP_ID>
24717

> <CASRN>
94361-06-5

> <Name>
Cyproconazole

> <Canonical>
CC(C1CC1)C(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

> <InChI Key>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11403
  -INDIGO-02281413432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.5651   -0.3327    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    1.7323   -1.9239    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    0.2706   -2.5746    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   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
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10  1  4  0  0  0  0
 10  4  4  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
11403

> <CASRN>
95-14-7

> <Name>
1,2,3-Benzotriazole

> <Canonical>
c1cccc2[nH][n][n]c21

> <InChI Code>
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

> <InChI Key>
QRUDEWIWKLJBPS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11404
  -INDIGO-02281413432D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    2.5746    0.0000 S   0  0  0  1  0  0  0  0  0  0  0  0
   -1.7322    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.3327    0.0000 N   0  0  0  1  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
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    2.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  4  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  1  4  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
11404

> <CASRN>
95-16-9

> <Name>
Benzothiazole

> <Canonical>
c1[n]c2ccccc2[s]1

> <InChI Code>
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <InChI Key>
IOJUPLGTWVMSFF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11417
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11417

> <CASRN>
95-48-7

> <Name>
o-Cresol

> <Canonical>
Cc1ccccc1O

> <InChI Code>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <InChI Key>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11418
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11418

> <CASRN>
95-49-8

> <Name>
2-Chlorotoluene

> <Canonical>
Cc1ccccc1Cl

> <InChI Code>
InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

> <InChI Key>
IBSQPLPBRSHTTG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11419
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Cl  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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11419

> <CASRN>
95-50-1

> <Name>
1,2-Dichlorobenzene

> <Canonical>
Clc1ccccc1Cl

> <InChI Code>
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

> <InChI Key>
RFFLAFLAYFXFSW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11422
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.3856    2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11422

> <CASRN>
95-53-4

> <Name>
2-Methylaniline

> <Canonical>
Cc1ccccc1N

> <InChI Code>
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

> <InChI Key>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11423
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 N   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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11423

> <CASRN>
95-54-5

> <Name>
1,2-Phenylenediamine

> <Canonical>
Nc1ccccc1N

> <InChI Code>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

> <InChI Key>
GEYOCULIXLDCMW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11426
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 O   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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11426

> <CASRN>
95-57-8

> <Name>
2-Chlorophenol

> <Canonical>
Oc1ccccc1Cl

> <InChI Code>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <InChI Key>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11428
  -INDIGO-02281413432D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.3857    0.8000    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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <CERAPP_ID>
11428

> <CASRN>
95-63-6

> <Name>
1,2,4-Trimethylbenzene

> <Canonical>
Cc1cc(C)c(C)cc1

> <InChI Code>
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

> <InChI Key>
GWHJZXXIDMPWGX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11430
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11430

> <CASRN>
95-65-8

> <Name>
3,4-Dimethylphenol

> <Canonical>
Cc1cc(O)ccc1C

> <InChI Code>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

> <InChI Key>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11438
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <CERAPP_ID>
11438

> <CASRN>
95-76-1

> <Name>
3,4-Dichloroaniline

> <Canonical>
Nc1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

> <InChI Key>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11442
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  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
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11442

> <CASRN>
95-80-7

> <Name>
2,4-Diaminotoluene

> <Canonical>
Cc1ccc(N)cc1N

> <InChI Code>
InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

> <InChI Key>
VOZKAJLKRJDJLL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11444
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3856    0.8000    0.0000 N   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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11444

> <CASRN>
95-83-0

> <Name>
4-Chloro-1,2-diaminobenzene

> <Canonical>
Nc1cc(Cl)ccc1N

> <InChI Code>
InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2

> <InChI Key>
BXIXXXYDDJVHDL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11448
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   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
    1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  2  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11448

> <CASRN>
95-87-4

> <Name>
2,5-Dimethylphenol

> <Canonical>
Cc1cc(O)c(C)cc1

> <InChI Code>
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

> <InChI Key>
NKTOLZVEWDHZMU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11451
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  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
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  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
 14 17  1  0  0  0  0
 13 18  4  0  0  0  0
 18 19  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
 18 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11451

> <CASRN>
95-93-2

> <Name>
1,2,4,5-Tetramethylbenzene

> <Canonical>
Cc1cc(C)c(C)cc1C

> <InChI Code>
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

> <InChI Key>
SQNZJJAZBFDUTD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11452
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.8000    1.3856    0.0000 Cl  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
   -0.8000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11452

> <CASRN>
95-94-3

> <Name>
1,2,4,5-Tetrachlorobenzene

> <Canonical>
Clc1cc(Cl)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H

> <InChI Key>
JHBKHLUZVFWLAG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11453
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8000   -4.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   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
    0.8000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11453

> <CASRN>
95-95-4

> <Name>
2,4,5-Trichlorophenol

> <Canonical>
Oc1cc(Cl)c(Cl)cc1Cl

> <InChI Code>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

> <InChI Key>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15263
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    3.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3345   -3.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2420   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -0.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512   -0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  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
  2 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  2  0  0  0  0
 17 18  1  0  0  0  0
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M  END
> <CERAPP_ID>
15263

> <CASRN>
950-37-8

> <Name>
Methidathion

> <Canonical>
COC1=NN(CSP(=S)(OC)OC)C(=O)S1

> <InChI Code>
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

> <InChI Key>
MEBQXILRKZHVCX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24732
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24732

> <CASRN>
95266-40-3

> <Name>
Trinexapac-ethyl

> <Canonical>
CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1

> <InChI Code>
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,11H,2-6H2,1H3

> <InChI Key>
FNNWEGFGOSAQMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15270
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15270

> <CASRN>
957-51-7

> <Name>
Diphenamid

> <Canonical>
CN(C)C(=O)C(c1ccccc1)c1ccccc1

> <InChI Code>
InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3

> <InChI Key>
QAHFOPIILNICLA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24736
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24736

> <CASRN>
95737-68-1

> <Name>
Pyriproxyfen

> <Canonical>
CC(COc1ccc(cc1)Oc1ccccc1)Oc1cccc[n]1

> <InChI Code>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3

> <InChI Key>
NHDHVHZZCFYRSB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11457
  -INDIGO-02281413432D

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   -1.6001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5757    0.0000 H   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  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11457

> <CASRN>
96-09-3

> <Name>
Styrene oxide

> <Canonical>
C1OC1c1ccccc1

> <InChI Code>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

> <InChI Key>
AWMVMTVKBNGEAK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11463
  -INDIGO-02281413432D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.6000    0.0000 Cl  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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
M  END
> <CERAPP_ID>
11463

> <CASRN>
96-18-4

> <Name>
1,2,3-Trichloropropane

> <Canonical>
ClC(CCl)CCl

> <InChI Code>
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

> <InChI Key>
CFXQEHVMCRXUSD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11466
  -INDIGO-02281413432D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 O   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
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11466

> <CASRN>
96-23-1

> <Name>
1,3-Dichloro-2-propanol

> <Canonical>
OC(CCl)CCl

> <InChI Code>
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <InChI Key>
DEWLEGDTCGBNGU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11467
  -INDIGO-02281413432D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 O   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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11467

> <CASRN>
96-24-2

> <Name>
3-Chloro-1,2-propanediol

> <Canonical>
OCC(O)CCl

> <InChI Code>
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

> <InChI Key>
SSZWWUDQMAHNAQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11470
  -INDIGO-02281413432D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6000    0.0000 N   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
   -1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
> <CERAPP_ID>
11470

> <CASRN>
96-29-7

> <Name>
2-Butanone oxime

> <Canonical>
CCC(C)N=O

> <InChI Code>
InChI=1S/C4H9NO/c1-3-4(2)5-6/h4H,3H2,1-2H3

> <InChI Key>
GRFXXWWBAWFSRF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11477
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6508   -1.4617    0.0000 O   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
   -0.3327    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    2.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -1.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -2.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.6289    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
 12  2  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11477

> <CASRN>
96-41-3

> <Name>
Cyclopentanol

> <Canonical>
OC1CCCC1

> <InChI Code>
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2

> <InChI Key>
XCIXKGXIYUWCLL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11478
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.0349    2.8161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -2.1295    0.0000 H   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
    0.8000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.8161    0.0000 H   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
  3  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
  5  8  1  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
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11478

> <CASRN>
96-45-7

> <Name>
Ethylene thiourea

> <Canonical>
S=C1NCCN1

> <InChI Code>
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

> <InChI Key>
PDQAZBWRQCGBEV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11480
  -INDIGO-02281413432D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8161    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.2238    0.0000 H   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
   -1.3856   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.6617    0.0000 H   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
  3  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  2  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <CERAPP_ID>
11480

> <CASRN>
96-48-0

> <Name>
4-Butyrolactone

> <Canonical>
O=C1CCCO1

> <InChI Code>
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

> <InChI Key>
YEJRWHAVMIAJKC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
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> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11489
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11489

> <CASRN>
96-76-4

> <Name>
2,4-Di-tert-butylphenol

> <Canonical>
CC(C)(C)c1cc(ccc1O)C(C)(C)C

> <InChI Code>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <InChI Key>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24747
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24747

> <CASRN>
96182-53-5

> <Name>
Tebupirimfos

> <Canonical>
CCOP(=S)(Oc1c[n]c([n]c1)C(C)(C)C)OC(C)C

> <InChI Code>
InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3

> <InChI Key>
AWYOMXWDGWUJHS-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15285
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
15285

> <CASRN>
962-58-3

> <Name>
Diazoxon

> <Canonical>
Cc1cc([n]c([n]1)C(C)C)OP(=O)(OCC)OCC

> <InChI Code>
InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <InChI Key>
VBLJFQYCTRKKKF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24750
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
24750

> <CASRN>
96489-71-3

> <Name>
Pyridaben

> <Canonical>
CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O

> <InChI Code>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

> <InChI Key>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

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0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11498
  -INDIGO-02281413432D

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M  CHG  4   8   1   9  -1  14   1  15  -1
M  END
> <CERAPP_ID>
11498

> <CASRN>
97-00-7

> <Name>
1-Chloro-2,4-dinitrobenzene

> <Canonical>
[O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <InChI Key>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11515
  -INDIGO-02281413432D

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 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
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M  CHG  2  14   1  16  -1
M  END
> <CERAPP_ID>
11515

> <CASRN>
97-52-9

> <Name>
2-Methoxy-4-nitroaniline

> <Canonical>
COc1cc(ccc1N)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

> <InChI Key>
GVBHRNIWBGTNQA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11519
  -INDIGO-02281413432D

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M  END
> <CERAPP_ID>
11519

> <CASRN>
97-59-6

> <Name>
Allantoin

> <Canonical>
NC(=O)NC1NC(=O)NC1=O

> <InChI Code>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

> <InChI Key>
POJWUDADGALRAB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

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100000.0

> <Binding (AC50)>
100000.0

$$$$
11528
  -INDIGO-02281413432D

 36 35  0  0  0  0  0  0  0  0999 V2000
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   -1.6001    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 21  2  0  0  0  0
  2 22  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <CERAPP_ID>
11528

> <CASRN>
97-77-8

> <Name>
Disulfiram

> <Canonical>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <InChI Code>
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

> <InChI Key>
AUZONCFQVSMFAP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11529
  -INDIGO-02281413432D

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 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
M  END
> <CERAPP_ID>
11529

> <CASRN>
97-78-9

> <Name>
N-Dodecanoyl-N-methylglycine

> <Canonical>
CCCCCCCCCCCC(=O)N(C)CC(O)=O

> <InChI Code>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

> <InChI Key>
BACYUWVYYTXETD-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11540
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2238   -2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <CERAPP_ID>
11540

> <CASRN>
97-99-4

> <Name>
Tetrahydrofurfuryl alcohol

> <Canonical>
OCC1CCCO1

> <InChI Code>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2

> <InChI Key>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24765
  -INDIGO-02281413432D

 58 61  0  0  0  0  0  0  0  0999 V2000
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 20  1  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
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  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  4  0  0  0  0
 28 29  1  0  0  0  0
 28 30  4  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 34  1  0  0  0  0
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 33 43  1  0  0  0  0
 33 44  1  0  0  0  0
 32 45  4  0  0  0  0
 45 46  1  0  0  0  0
 45 47  4  0  0  0  0
 47 27  4  0  0  0  0
 47 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
  9 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
  1 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
> <CERAPP_ID>
24765

> <CASRN>
97322-87-7

> <Name>
Troglitazone

> <Canonical>
Cc1c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c(O)c1C

> <InChI Code>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

> <InChI Key>
GXPHKUHSUJUWKP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11541
  -INDIGO-02281413432D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.7585    1.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  2  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  1  4  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
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <CERAPP_ID>
11541

> <CASRN>
98-00-0

> <Name>
Furfuryl alcohol

> <Canonical>
OCc1ccco1

> <InChI Code>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <InChI Key>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11542
  -INDIGO-02281413432D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5317   -1.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.1672    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
   -1.0706    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -2.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    1.6289    0.0000 H   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
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9  3  4  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <CERAPP_ID>
11542

> <CASRN>
98-01-1

> <Name>
Furfural

> <Canonical>
O=Cc1ccco1

> <InChI Code>
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

> <InChI Key>
HYBBIBNJHNGZAN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11546
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.5999    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
    1.6001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11546

> <CASRN>
98-06-6

> <Name>
tert-Butylbenzene

> <Canonical>
CC(C)(C)c1ccccc1

> <InChI Code>
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

> <InChI Key>
YTZKOQUCBOVLHL-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11565
  -INDIGO-02281413432D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.5999    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
    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -1.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    3.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5999   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  1 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  4  0  0  0  0
 26  1  4  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <CERAPP_ID>
11565

> <CASRN>
98-51-1

> <Name>
4-tert-Butyltoluene

> <Canonical>
Cc1ccc(cc1)C(C)(C)C

> <InChI Code>
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3

> <InChI Key>
QCWXDVFBZVHKLV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11567
  -INDIGO-02281413432D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7713    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  1  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <CERAPP_ID>
11567

> <CASRN>
98-53-3

> <Name>
4-tert-Butylcyclohexanone

> <Canonical>
CC(C)(C)C1CCC(=O)CC1

> <InChI Code>
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

> <InChI Key>
YKFKEYKJGVSEIX-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11570
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4001    1.3856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
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  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11570

> <CASRN>
98-56-6

> <Name>
1-Chloro-4-(trifluoromethyl)benzene

> <Canonical>
FC(F)(F)c1ccc(Cl)cc1

> <InChI Code>
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

> <InChI Key>
QULYNCCPRWKEMF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11584
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  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
M  END
> <CERAPP_ID>
11584

> <CASRN>
98-86-2

> <Name>
Acetophenone

> <Canonical>
CC(=O)c1ccccc1

> <InChI Code>
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

> <InChI Key>
KWOLFJPFCHCOCG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11585
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    1.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  1  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11585

> <CASRN>
98-87-3

> <Name>
Benzal chloride

> <Canonical>
ClC(Cl)c1ccccc1

> <InChI Code>
InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H

> <InChI Key>
CAHQGWAXKLQREW-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11587
  -INDIGO-02281413432D

 15 15  0  0  0  0  0  0  0  0999 V2000
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   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 N   0  0  0  1  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -1.6000    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  3  4  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <CERAPP_ID>
11587

> <CASRN>
98-92-0

> <Name>
Niacinamide

> <Canonical>
NC(=O)c1ccc[n]c1

> <InChI Code>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

> <InChI Key>
DFPAKSUCGFBDDF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11589
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.6000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13  4  4  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11589

> <CASRN>
98-95-3

> <Name>
Nitrobenzene

> <Canonical>
[O-][N+](=O)c1ccccc1

> <InChI Code>
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <InChI Key>
LQNUZADURLCDLV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24788
  -INDIGO-02281413432D

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.2706   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -4.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -3.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
24788

> <CASRN>
98319-26-7

> <Name>
Finasteride

> <Canonical>
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC21C

> <InChI Code>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)

> <InChI Key>
DBEPLOCGEIEOCV-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24801
  -INDIGO-02281413432D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
> <CERAPP_ID>
24801

> <CASRN>
98886-44-3

> <Name>
Fosthiazate

> <Canonical>
CC(CC)SP(=O)(OCC)N1CCSC1=O

> <InChI Code>
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

> <InChI Key>
DUFVKSUJRWYZQP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24804
  -INDIGO-02281413432D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  5  7  4  0  0  0  0
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  9 10  1  0  0  0  0
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 11  2  4  0  0  0  0
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 27 14  4  0  0  0  0
 23 28  1  0  0  0  0
 13 29  2  0  0  0  0
 13 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <CERAPP_ID>
24804

> <CASRN>
98967-40-9

> <Name>
Flumetsulam

> <Canonical>
Cc1cc[n]2[n]c([n]c2[n]1)S(=O)(=O)Nc1c(F)cccc1F

> <InChI Code>
InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3

> <InChI Key>
RXCPQSJAVKGONC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11596
  -INDIGO-02281413432D

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  1 14  1  0  0  0  0
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  1 18  1  0  0  0  0
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 18 21  1  0  0  0  0
M  END
> <CERAPP_ID>
11596

> <CASRN>
99-07-0

> <Name>
3-Dimethylaminophenol

> <Canonical>
CN(C)c1cccc(O)c1

> <InChI Code>
InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3

> <InChI Key>
MESJRHHDBDCQTH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11597
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8000    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
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  4  0  0  0  0
 13  2  4  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <CERAPP_ID>
11597

> <CASRN>
99-08-1

> <Name>
3-Nitrotoluene

> <Canonical>
Cc1cc(ccc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

> <InChI Key>
QZYHIOPPLUPUJF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11602
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7713    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  4  4  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11602

> <CASRN>
99-30-9

> <Name>
Dicloran

> <Canonical>
Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

> <InChI Key>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11609
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    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
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  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
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16  2  4  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <CERAPP_ID>
11609

> <CASRN>
99-51-4

> <Name>
4-Nitro-o-xylene

> <Canonical>
Cc1cc(ccc1C)[N+]([O-])=O

> <InChI Code>
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3

> <InChI Key>
HFZKOYWDLDYELC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11611
  -INDIGO-02281413432D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6000   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11  2  4  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <CERAPP_ID>
11611

> <CASRN>
99-54-7

> <Name>
3,4-Dichloronitrobenzene

> <Canonical>
[O-][N+](=O)c1cc(Cl)c(Cl)cc1

> <InChI Code>
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

> <InChI Key>
NTBYINQTYWZXLH-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11612
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1569   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   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
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 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
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  4  0  0  0  0
 18  4  4  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11612

> <CASRN>
99-55-8

> <Name>
2-Methyl-5-nitroaniline

> <Canonical>
Cc1ccc(cc1N)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3

> <InChI Key>
DSBIJCMXAIKKKI-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11615
  -INDIGO-02281413432D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   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
   -1.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   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  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  4  0  0  0  0
 19  4  4  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <CERAPP_ID>
11615

> <CASRN>
99-59-2

> <Name>
2-Methoxy-5-nitroaniline

> <Canonical>
COc1ccc(cc1N)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3

> <InChI Key>
NIPDVSLAMPAWTP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11617
  -INDIGO-02281413432D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.1570   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    0.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -1.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.7999    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
   -1.2256    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -3.2000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
  1 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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
 15 24  1  0  0  0  0
 14 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29  1  4  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <CERAPP_ID>
11617

> <CASRN>
99-62-7

> <Name>
1,3-Diisopropylbenzene

> <Canonical>
CC(C)c1cc(ccc1)C(C)C

> <InChI Code>
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

> <InChI Key>
UNEATYXSUBPPKP-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11618
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3857    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 O   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
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  4  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <CERAPP_ID>
11618

> <CASRN>
99-63-8

> <Name>
1,3-Benzenedicarbonyl dichloride

> <Canonical>
O=C(Cl)c1cc(ccc1)C(=O)Cl

> <InChI Code>
InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H

> <InChI Key>
FDQSRULYDNDXQB-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11619
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 H   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  4  1  0  0  0  0
  1  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  4   2   1   4  -1   8   1  10  -1
M  END
> <CERAPP_ID>
11619

> <CASRN>
99-65-0

> <Name>
1,3-Dinitrobenzene

> <Canonical>
[O-][N+](=O)c1cc(ccc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

> <InChI Key>
WDCYWAQPCXBPJA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11620
  -INDIGO-02281413432D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -2.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -2.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -2.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -2.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.6285    0.0000 O   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
> <CERAPP_ID>
11620

> <CASRN>
99-66-1

> <Name>
Valproic acid

> <Canonical>
CCCC(CCC)C(O)=O

> <InChI Code>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <InChI Key>
NIJJYAXOARWZEE-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11624
  -INDIGO-02281413432D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    2.4000    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18  8  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <CERAPP_ID>
11624

> <CASRN>
99-76-3

> <Name>
Methylparaben

> <Canonical>
COC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <InChI Key>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11630
  -INDIGO-02281413432D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7713    0.0000 H   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  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
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 18 21  1  0  0  0  0
 17 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
 25  1  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <CERAPP_ID>
11630

> <CASRN>
99-85-4

> <Name>
gamma-Terpinene

> <Canonical>
CC1CC=C(CC=1)C(C)C

> <InChI Code>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

> <InChI Key>
YKFLAYDHMOASIY-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11632
  -INDIGO-02281413432D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.7713    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23  1  4  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <CERAPP_ID>
11632

> <CASRN>
99-87-6

> <Name>
p-Cymene

> <Canonical>
Cc1ccc(cc1)C(C)C

> <InChI Code>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <InChI Key>
HFPZCAJZSCWRBC-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11636
  -INDIGO-02281413432D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.6000   -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
   -0.7999    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12  2  4  0  0  0  0
 12 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <CERAPP_ID>
11636

> <CASRN>
99-93-4

> <Name>
4-Hydroxyacetophenone

> <Canonical>
CC(=O)c1ccc(O)cc1

> <InChI Code>
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

> <InChI Key>
TXFPEBPIARQUIG-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11638
  -INDIGO-02281413432D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    2.4000    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14  4  4  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
M  END
> <CERAPP_ID>
11638

> <CASRN>
99-96-7

> <Name>
4-Hydroxybenzoic acid

> <Canonical>
Oc1ccc(cc1)C(O)=O

> <InChI Code>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <InChI Key>
FJKROLUGYXJWQN-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11639
  -INDIGO-02281413432D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.0000    0.0000 N   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
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    2.7713    0.0000 H   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  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  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
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15  3  4  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <CERAPP_ID>
11639

> <CASRN>
99-97-8

> <Name>
N,N,4-Trimethylaniline

> <Canonical>
Cc1ccc(cc1)N(C)C

> <InChI Code>
InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3

> <InChI Key>
GYVGXEWAOAAJEU-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
11641
  -INDIGO-02281413432D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.7713    0.0000 H   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
    1.6001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15  1  4  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <CERAPP_ID>
11641

> <CASRN>
99-99-0

> <Name>
4-Nitrotoluene

> <Canonical>
Cc1ccc(cc1)[N+]([O-])=O

> <InChI Code>
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

> <InChI Key>
ZPTVNYMJQHSSEA-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
24823
  -INDIGO-02281413432D

 45 46  0  0  0  0  0  0  0  0999 V2000
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    1.6001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6000   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
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 18 45  1  0  0  0  0
M  END
> <CERAPP_ID>
24823

> <CASRN>
99607-70-2

> <Name>
Cloquintocet-mexyl

> <Canonical>
CCCCCC(C)OC(=O)COc1ccc(Cl)c2ccc[n]c12

> <InChI Code>
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

> <InChI Key>
COYBRKAVBMYYSF-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
15332
  -INDIGO-02281413432D

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    4.4649    0.0251    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 Si  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <CERAPP_ID>
15332

> <CASRN>
999-97-3

> <Name>
Hexamethyldisilazane

> <Canonical>
C[Si](C)(C)N[Si](C)(C)C

> <InChI Code>
InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3

> <InChI Key>
FFUAGWLWBBFQJT-UHFFFAOYSA-N

> <Agonist>
0.0

> <Antagonist>
0.0

> <Binding>
0.0

> <Agonist_Class>
0

> <Antagonist_Class>
0

> <Binding_Class>
0

> <Agonist (AC50)>
100000.0

> <Antagonist (AC50)>
100000.0

> <Binding (AC50)>
100000.0

$$$$
