19 20  0  0  0  0  0  0  0  0  1 V2000
    4.6068   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -5.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.3268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.3268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40307

>  <DSSTox_CID>
2325

>  <DSSTox_Generic_SID>
22325

>  <DSSTox_FileID>
1_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H11Cl3O2

>  <STRUCTURE_MolecularWeight>
317.5949

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane (HPTE)

>  <TestSubstance_CASRN>
2971-36-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
blank

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol

>  <STRUCTURE_SMILES>
C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IUGDILGOLSSKNE-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
blank

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    5.7574   -3.9915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9998    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40308

>  <DSSTox_CID>
442

>  <DSSTox_Generic_SID>
20442

>  <DSSTox_FileID>
2_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H6Cl2O3

>  <STRUCTURE_MolecularWeight>
221.0374

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,4-D

>  <TestSubstance_CASRN>
94-75-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2,4-dichlorophenoxy)acetic acid

>  <STRUCTURE_SMILES>
ClC1=C(C=CC(=C1)Cl)OCC(=O)O

>  <STRUCTURE_Parent_SMILES>
ClC1=C(C=CC(=C1)Cl)OCC(=O)O

>  <STRUCTURE_InChI>
InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
OVSKIKFHRZPJSS-WXRBYKJCCM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    3.4583   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3854   -1.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -4.0399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40326

>  <DSSTox_CID>
4035

>  <DSSTox_Generic_SID>
24035

>  <DSSTox_FileID>
3_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H10Cl2O3

>  <STRUCTURE_MolecularWeight>
249.0906

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,4-DB

>  <TestSubstance_CASRN>
94-82-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(2,4-dichlorophenoxy)butanoic acid

>  <STRUCTURE_SMILES>
Clc1cc(Cl)ccc1OCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
Clc1cc(Cl)ccc1OCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13H

>  <STRUCTURE_InChIKey>
YIVXMZJTEQBPQO-NDKGDYFDCX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    4.6225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -3.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -5.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
40310

>  <DSSTox_CID>
12544

>  <DSSTox_Generic_SID>
32544

>  <DSSTox_FileID>
4_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H17NO4

>  <STRUCTURE_MolecularWeight>
251.2784

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,5-Pyridinedicarboxylic acid, dipropyl ester

>  <TestSubstance_CASRN>
136-45-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dipropyl pyridine-2,5-dicarboxylate

>  <STRUCTURE_SMILES>
O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OCCC)C1=CC=C(C(OCCC)=O)N=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IITCWRFYJWUUPC-UHFFFAOYAM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 14  0  0  0  0  0  0  0  0  1 V2000
    2.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
40542

>  <DSSTox_CID>
1151

>  <DSSTox_Generic_SID>
21151

>  <DSSTox_FileID>
5_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H10O

>  <STRUCTURE_MolecularWeight>
170.2072

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Phenylphenol

>  <TestSubstance_CASRN>
90-43-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
biphenyl-2-ol

>  <STRUCTURE_SMILES>
OC1=C(C=CC=C1)C2=CC=CC=C2

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=CC=C1)C2=CC=CC=C2

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

>  <STRUCTURE_InChIKey>
LLEMOWNGBBNAJR-UHFFFAOYAF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    5.7733   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -1.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034   -2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -3.3254    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40375

>  <DSSTox_CID>
8038

>  <DSSTox_Generic_SID>
28038

>  <DSSTox_FileID>
6_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H12INO2

>  <STRUCTURE_MolecularWeight>
281.0909

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Iodo-2-propynylbutylcarbamate

>  <TestSubstance_CASRN>
55406-53-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-iodoprop-2-yn-1-yl butylcarbamate

>  <STRUCTURE_SMILES>
O=C(NCCCC)OCC#CI

>  <STRUCTURE_Parent_SMILES>
O=C(NCCCC)OCC#CI

>  <STRUCTURE_InChI>
InChI=1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
WYVVKGNFXHOCQV-KZFATGLACM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    5.7733   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2487   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034   -2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -3.3254    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  3  9  1  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
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40760

>  <DSSTox_CID>
8038

>  <DSSTox_Generic_SID>
28038

>  <DSSTox_FileID>
7_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H12INO2

>  <STRUCTURE_MolecularWeight>
281.0909

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Iodo-2-propynylbutylcarbamate

>  <TestSubstance_CASRN>
55406-53-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-iodoprop-2-yn-1-yl butylcarbamate

>  <STRUCTURE_SMILES>
O=C(NCCCC)OCC#CI

>  <STRUCTURE_Parent_SMILES>
O=C(NCCCC)OCC#CI

>  <STRUCTURE_InChI>
InChI=1/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
WYVVKGNFXHOCQV-KZFATGLACM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11 11  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    0.0000    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
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  3  8  1  0  0  0  0
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  5 11  1  0  0  0  0
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  6  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40314

>  <DSSTox_CID>
17495

>  <DSSTox_Generic_SID>
37495

>  <DSSTox_FileID>
8_TOXCST_v2c

>  <STRUCTURE_Formula>
C5H8ClN5

>  <STRUCTURE_MolecularWeight>
173.6035

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-Deisopropylatrazine

>  <TestSubstance_CASRN>
1007-28-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
ClC1=NC(NCC)=NC(N)=N1

>  <STRUCTURE_Parent_SMILES>
ClC1=NC(NCC)=NC(N)=N1

>  <STRUCTURE_InChI>
InChI=1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2

>  <STRUCTURE_InChIKey>
IVENSCMCQBJAKW-XLKFYZMLCU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 69 75  0  0  1  0  0  0  0  0  1 V2000
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M  END
>  <DSSTox_RID>
40331

>  <DSSTox_CID>
3892

>  <DSSTox_Generic_SID>
23892

>  <DSSTox_FileID>
9_TOXCST_v2c

>  <STRUCTURE_Formula>
C48H72O14

>  <STRUCTURE_MolecularWeight>
873.0769

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Abamectin

>  <TestSubstance_CASRN>
71751-41-2

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of B1a [65195-55-3] ethyl form and B1b [65195-56-4] methyl form (4:1); structure shown B1a; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2aE,4E,8E)-(5'S,6S,6'R,7S,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((S)-sec-Butyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxospiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside

>  <STRUCTURE_SMILES>
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7

>  <STRUCTURE_Parent_SMILES>
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7

>  <STRUCTURE_InChI>
InChI=1/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+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <STRUCTURE_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNBB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 10  9  0  0  0  0  0  0  0  0  1 V2000
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  5  9  1  0  0  0  0
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M  END
>  <DSSTox_RID>
40332

>  <DSSTox_CID>
3846

>  <DSSTox_Generic_SID>
23846

>  <DSSTox_FileID>
10_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H10NO3PS

>  <STRUCTURE_MolecularWeight>
183.1659

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acephate

>  <TestSubstance_CASRN>
30560-19-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,S-dimethyl acetylamidothiophosphate

>  <STRUCTURE_SMILES>
O=C(C)NP(=O)(OC)SC

>  <STRUCTURE_Parent_SMILES>
O=C(C)NP(=O)(OC)SC

>  <STRUCTURE_InChI>
InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H

>  <STRUCTURE_InChIKey>
YASYVMFAVPKPKE-JSWHHWTPCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    3.4679   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <DSSTox_RID>
40333

>  <DSSTox_CID>
14300

>  <DSSTox_Generic_SID>
34300

>  <DSSTox_FileID>
11_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H11ClN4

>  <STRUCTURE_MolecularWeight>
222.6741

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetamiprid

>  <TestSubstance_CASRN>
135410-20-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide

>  <STRUCTURE_SMILES>
ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N

>  <STRUCTURE_Parent_SMILES>
ClC(C=C1)=NC=C1CN(C)/C(C)=N/C#N

>  <STRUCTURE_InChI>
InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+

>  <STRUCTURE_InChIKey>
WCXDHFDTOYPNIE-RIYZIHGNBY

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    2.3142   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -5.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -3.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -5.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -6.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -7.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40337

>  <DSSTox_CID>
3848

>  <DSSTox_Generic_SID>
23848

>  <DSSTox_FileID>
12_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H20ClNO2

>  <STRUCTURE_MolecularWeight>
269.7671

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetochlor

>  <TestSubstance_CASRN>
34256-82-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

>  <STRUCTURE_SMILES>
ClCC(=O)N(COCC)c1c(C)cccc1CC

>  <STRUCTURE_Parent_SMILES>
ClCC(=O)N(COCC)c1c(C)cccc1CC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
VTNQPKFIQCLBDU-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 14  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -2.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -4.6572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40294

>  <DSSTox_CID>
12519

>  <DSSTox_Generic_SID>
32519

>  <DSSTox_FileID>
13_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H6N2OS2

>  <STRUCTURE_MolecularWeight>
210.276

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acibenzolar-S-Methyl

>  <TestSubstance_CASRN>
135158-54-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-methyl 1,2,3-benzothiadiazole-7-carbothioate

>  <STRUCTURE_SMILES>
O=C(SC)C1=CC=CC2=C1SN=N2

>  <STRUCTURE_Parent_SMILES>
O=C(SC)C1=CC=CC2=C1SN=N2

>  <STRUCTURE_InChI>
InChI=1/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

>  <STRUCTURE_InChIKey>
UELITFHSCLAHKR-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  2 V2000
   11.5157   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.8444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -5.1475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -3.9959    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3641   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -3.3280    0.0000 O   0  5  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
>  <DSSTox_RID>
40338

>  <DSSTox_CID>
22

>  <DSSTox_Generic_SID>
20022

>  <DSSTox_FileID>
14_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H7ClF3NO5

>  <STRUCTURE_MolecularWeight>
361.6573

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acifluorfen

>  <TestSubstance_CASRN>
50594-66-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid

>  <STRUCTURE_SMILES>
OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]

>  <STRUCTURE_Parent_SMILES>
OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/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)/f/h20H

>  <STRUCTURE_InChIKey>
NUFNQYOELLVIPL-UYBDAZJACV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    4.6558   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -5.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -6.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -2.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -5.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  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
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
M  END
>  <DSSTox_RID>
40339

>  <DSSTox_CID>
2265

>  <DSSTox_Generic_SID>
22265

>  <DSSTox_FileID>
15_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H20ClNO2

>  <STRUCTURE_MolecularWeight>
269.7671

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Alachlor

>  <TestSubstance_CASRN>
15972-60-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-[(methyloxy)methyl]acetamide

>  <STRUCTURE_SMILES>
C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <STRUCTURE_Parent_SMILES>
C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
XCSGPAVHZFQHGE-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    0.8456   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -1.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -2.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40340

>  <DSSTox_CID>
39

>  <DSSTox_Generic_SID>
39223

>  <DSSTox_FileID>
16_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H14N2O2S

>  <STRUCTURE_MolecularWeight>
190.2633

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Aldicarb

>  <TestSubstance_CASRN>
116-06-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime

>  <STRUCTURE_SMILES>
CC(C=NOC(=O)NC)(SC)C

>  <STRUCTURE_Parent_SMILES>
CC(C=NOC(=O)NC)(SC)C

>  <STRUCTURE_InChI>
InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H

>  <STRUCTURE_InChIKey>
QGLZXHRNAYXIBU-RVKZGWQMDN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.6548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164   -4.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -4.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -2.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -4.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -2.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40343

>  <DSSTox_CID>
3869

>  <DSSTox_Generic_SID>
23869

>  <DSSTox_FileID>
17_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H17N5S

>  <STRUCTURE_MolecularWeight>
227.3298

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ametryn

>  <TestSubstance_CASRN>
834-12-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
CSc1nc(NCC)nc(NC(C)C)n1

>  <STRUCTURE_Parent_SMILES>
CSc1nc(NCC)nc(NC(C)C)n1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h10-11H

>  <STRUCTURE_InChIKey>
RQVYBGPQFYCBGX-PZWAIHAUCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    4.5990   -2.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118   -2.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4905   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4905   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40344

>  <DSSTox_CID>
3871

>  <DSSTox_Generic_SID>
23871

>  <DSSTox_FileID>
18_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H23N3

>  <STRUCTURE_MolecularWeight>
293.406

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amitraz

>  <TestSubstance_CASRN>
33089-61-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N'-(2,4-dimethylphenyl)-N-{(E)-[(2,4-dimethylphenyl)imino]methyl}-N-methylimidoformamide

>  <STRUCTURE_SMILES>
Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C

>  <STRUCTURE_Parent_SMILES>
Cc2cc(C)ccc2/N=C/N(C)/C=N/c1ccc(C)cc1C

>  <STRUCTURE_InChI>
InChI=1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+

>  <STRUCTURE_InChIKey>
QXAITBQSYVNQDR-ZIOPAAQOBL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.9909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -5.3211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  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  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40299

>  <DSSTox_CID>
89

>  <DSSTox_Generic_SID>
20089

>  <DSSTox_FileID>
19_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H5Cl3N4

>  <STRUCTURE_MolecularWeight>
275.5218

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Anilazine

>  <TestSubstance_CASRN>
101-05-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine

>  <STRUCTURE_SMILES>
ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13H

>  <STRUCTURE_InChIKey>
IMHBYKMAHXWHRP-NDKGDYFDCD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    7.3336   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -2.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -2.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -3.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  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
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40374

>  <DSSTox_CID>
3890
>  <DSSTox_Generic_SID>
23890

>  <DSSTox_FileID>
20_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H10N2O4S

>  <STRUCTURE_MolecularWeight>
230.241

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Asulam

>  <TestSubstance_CASRN>
3337-71-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [(4-aminophenyl)sulfonyl]carbamate

>  <STRUCTURE_SMILES>
O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC

>  <STRUCTURE_Parent_SMILES>
O=C(NS(=O)(C1=CC=C(N)C=C1)=O)OC

>  <STRUCTURE_InChI>
InChI=1/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
VGPYEHKOIGNJKV-KZFATGLACJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
change DSSTox_CID, DSSTox_Generic_SID, MW, Formula, IUPAC name from Na salt to parent in v2c 

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    5.9846    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -3.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -4.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -5.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40346

>  <DSSTox_CID>
112

>  <DSSTox_Generic_SID>
20112

>  <DSSTox_FileID>
21_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H14ClN5

>  <STRUCTURE_MolecularWeight>
215.6833

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Atrazine

>  <TestSubstance_CASRN>
1912-24-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
ClC1=NC(=NC(=N1)NC(C)C)NCC

>  <STRUCTURE_Parent_SMILES>
ClC1=NC(=NC(=N1)NC(C)C)NCC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h10-11H

>  <STRUCTURE_InChIKey>
MXWJVTOOROXGIU-PZWAIHAUCQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    6.8570   -5.2325    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  1  0  0  0  0
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 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
40557

>  <DSSTox_CID>
14818

>  <DSSTox_Generic_SID>
34818

>  <DSSTox_FileID>
22_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H10ClN2O5PS

>  <STRUCTURE_MolecularWeight>
324.6779

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azamethiphos

>  <TestSubstance_CASRN>
35575-96-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate

>  <STRUCTURE_SMILES>
O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC

>  <STRUCTURE_Parent_SMILES>
O=P(OC)(SCN2C1=NC=C(Cl)C=C1OC2=O)OC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
VNKBTWQZTQIWDV-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    3.4502   -0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -2.9736    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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  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40347

>  <DSSTox_CID>
122

>  <DSSTox_Generic_SID>
20122

>  <DSSTox_FileID>
23_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H12N3O3PS2

>  <STRUCTURE_MolecularWeight>
317.3243

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azinphos-methyl

>  <TestSubstance_CASRN>
86-50-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate

>  <STRUCTURE_SMILES>
O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC

>  <STRUCTURE_Parent_SMILES>
O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
CJJOSEISRRTUQB-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 30 32  0  0  0  0  0  0  0  0  1 V2000
   12.6941   -0.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3823   -3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3289    0.0000 C   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
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  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
M  END
>  <DSSTox_RID>
40348

>  <DSSTox_CID>
12520

>  <DSSTox_Generic_SID>
32520

>  <DSSTox_FileID>
24_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H17N3O5

>  <STRUCTURE_MolecularWeight>
403.3875

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azoxystrobin

>  <TestSubstance_CASRN>
131860-33-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate

>  <STRUCTURE_SMILES>
N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2

>  <STRUCTURE_Parent_SMILES>
N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
WFDXOXNFNRHQEC-GHRIWEEIBD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.7171   -2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1510   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 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
M  END
>  <DSSTox_RID>
40349

>  <DSSTox_CID>
12327

>  <DSSTox_Generic_SID>
32327

>  <DSSTox_FileID>
25_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H13NO4

>  <STRUCTURE_MolecularWeight>
223.2252

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bendiocarb

>  <TestSubstance_CASRN>
22781-23-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate

>  <STRUCTURE_SMILES>
O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2

>  <STRUCTURE_Parent_SMILES>
O=C(NC)OC1=CC=CC2=C1OC(C)(C)O2

>  <STRUCTURE_InChI>
InChI=1/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)/f/h12H

>  <STRUCTURE_InChIKey>
XEGGRYVFLWGFHI-XWKXFZRBCY

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  2 V2000
    3.4486   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -4.6499    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.6628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1392   -4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -1.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2887    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.8972   -3.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8123   -5.7994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4   4   1   5   1  11  -1  12  -1
M  END
>  <DSSTox_RID>
40350

>  <DSSTox_CID>
3899

>  <DSSTox_Generic_SID>
23899

>  <DSSTox_FileID>
26_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H16F3N3O4

>  <STRUCTURE_MolecularWeight>
335.279

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benfluralin

>  <TestSubstance_CASRN>
1861-40-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

>  <STRUCTURE_SMILES>
[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
SMDHCQAYESWHAE-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    4.3220   -3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -2.2864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0775    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3546   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40351

>  <DSSTox_CID>
3900

>  <DSSTox_Generic_SID>
23900

>  <DSSTox_FileID>
27_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H18N4O3

>  <STRUCTURE_MolecularWeight>
290.3177

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benomyl

>  <TestSubstance_CASRN>
17804-35-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate

>  <STRUCTURE_SMILES>
CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC

>  <STRUCTURE_Parent_SMILES>
CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h15,17H

>  <STRUCTURE_InChIKey>
RIOXQFHNBCKOKP-KJQBJTEXCD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
   10.4076   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4076   -5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385   -6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   -4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -1.9824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -1.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556   -0.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -1.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4692   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -3.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -5.3372    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
    1.1564   -5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40352

>  <DSSTox_CID>
4164

>  <DSSTox_Generic_SID>
24164

>  <DSSTox_FileID>
28_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H18N4O7S

>  <STRUCTURE_MolecularWeight>
410.4017

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bensulfuron-methyl

>  <TestSubstance_CASRN>
83055-99-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-{[({[(4,6-dimethoxypyrimidin-2-yl)amino]carbonyl}amino)sulfonyl]methyl}benzoate

>  <STRUCTURE_SMILES>
O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC

>  <STRUCTURE_Parent_SMILES>
O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Cc2ccccc2C(=O)OC

>  <STRUCTURE_InChI>
InChI=1/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/f/h19-20H

>  <STRUCTURE_InChIKey>
XMQFTWRPUQYINF-NPVYFSBICV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  1 V2000
    9.3037   -3.6356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -4.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -3.6356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -2.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138   -4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9819   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6564   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
 15 16  2  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40353

>  <DSSTox_CID>
12329

>  <DSSTox_Generic_SID>
32329

>  <DSSTox_FileID>
29_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H24NO4PS3

>  <STRUCTURE_MolecularWeight>
397.5134

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bensulide

>  <TestSubstance_CASRN>
741-58-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate

>  <STRUCTURE_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_Parent_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RRNIZKPFKNDSRS-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  1 V2000
    9.3037   -3.6356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -4.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -3.6356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -2.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138   -4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -6.9683    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 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40757

>  <DSSTox_CID>
12329

>  <DSSTox_Generic_SID>
32329

>  <DSSTox_FileID>
30_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H24NO4PS3

>  <STRUCTURE_MolecularWeight>
397.5134

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bensulide

>  <TestSubstance_CASRN>
741-58-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate

>  <STRUCTURE_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_Parent_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RRNIZKPFKNDSRS-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  1 V2000
    9.3037   -3.6356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -4.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -3.6356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -2.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138   -4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3146   -1.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9819   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40758

>  <DSSTox_CID>
12329

>  <DSSTox_Generic_SID>
32329

>  <DSSTox_FileID>
31_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H24NO4PS3

>  <STRUCTURE_MolecularWeight>
397.5134

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bensulide

>  <TestSubstance_CASRN>
741-58-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} dithiophosphate

>  <STRUCTURE_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_Parent_SMILES>
S(=O)(=O)(C1=CC=CC=C1)NCCSP(=S)(OC(C)C)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RRNIZKPFKNDSRS-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.6331   -3.3442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -1.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -3.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -4.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4696   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -3.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40354

>  <DSSTox_CID>
3901

>  <DSSTox_Generic_SID>
23901

>  <DSSTox_FileID>
32_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H12N2O3S

>  <STRUCTURE_MolecularWeight>
240.2789

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bentazone

>  <TestSubstance_CASRN>
25057-89-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide

>  <STRUCTURE_SMILES>
CC(C)N1C(=O)c2ccccc2NS1(=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C)N1C(=O)c2ccccc2NS1(=O)=O

>  <STRUCTURE_InChI>
InChI=1/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

>  <STRUCTURE_InChIKey>
ZOMSMJKLGFBRBS-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    2.2940   -3.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -3.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -3.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801   -5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -5.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40359

>  <DSSTox_CID>
12525

>  <DSSTox_Generic_SID>
32525

>  <DSSTox_FileID>
33_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H20N2O3

>  <STRUCTURE_MolecularWeight>
300.3523

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bifenazate

>  <TestSubstance_CASRN>
149877-41-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate

>  <STRUCTURE_SMILES>
O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(NNC1=C(OC)C=CC(C2=CC=CC=C2)=C1)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h19H

>  <STRUCTURE_InChIKey>
VHLKTXFWDRXILV-LILDFLRNCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 31  0  0  0  0  0  0  0  0  1 V2000
    5.3331   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020   -2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9542   -2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124   -2.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -4.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229   -2.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811   -2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -3.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.8559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9542   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1393   -4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4438   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3080   -4.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4602   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  2  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
40360

>  <DSSTox_CID>
160

>  <DSSTox_Generic_SID>
20160

>  <DSSTox_FileID>
34_TOXCST_v2c

>  <STRUCTURE_Formula>
C23H22ClF3O2

>  <STRUCTURE_MolecularWeight>
422.8678

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bifenthrin

>  <TestSubstance_CASRN>
82657-04-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of 1(R,S) stereoisomers, = 97% Z isomer, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2-methylbiphenyl-3-yl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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-

>  <STRUCTURE_InChIKey>
OMFRMAHOUUJSGP-UNOMPAQXBK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 18  0  0  0  0  0  0  0  0  1 V2000
    2.8233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -4.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
40362

>  <DSSTox_CID>
182

>  <DSSTox_Generic_SID>
20182

>  <DSSTox_FileID>
35_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16O2

>  <STRUCTURE_MolecularWeight>
228.2902

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bisphenol A

>  <TestSubstance_CASRN>
80-05-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-propane-2,2-diyldiphenol

>  <STRUCTURE_SMILES>
C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C

>  <STRUCTURE_Parent_SMILES>
C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IISBACLAFKSPIT-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  4  3  0  0  0  0  0  0  0  0  1 V2000
    1.9950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    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
M  END
>  <DSSTox_RID>
40364

>  <DSSTox_CID>
194

>  <DSSTox_Generic_SID>
20194

>  <DSSTox_FileID>
36_TOXCST_v2c

>  <STRUCTURE_Formula>
H3BO3

>  <STRUCTURE_MolecularWeight>
61.833

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Boric acid

>  <TestSubstance_CASRN>
10043-35-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
boric acid

>  <STRUCTURE_SMILES>
OB(O)O

>  <STRUCTURE_InChI>
InChI=1/BH3O3/c2-1(3)4/h2-4H

>  <STRUCTURE_InChIKey>
KGBXLFKZBHKPEV-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 25  0  0  0  0  0  0  0  0  1 V2000
    3.4763   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -4.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -2.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -4.6539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -7.9689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40365

>  <DSSTox_CID>
14392

>  <DSSTox_Generic_SID>
34392

>  <DSSTox_FileID>
37_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H12Cl2N2O

>  <STRUCTURE_MolecularWeight>
343.2067

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Boscalid

>  <TestSubstance_CASRN>
188425-85-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide

>  <STRUCTURE_SMILES>
O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NC3=C(C=CC=C3)C2=CC=C(Cl)C=C2)C1=C(Cl)N=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h22H

>  <STRUCTURE_InChIKey>
WYEMLYFITZORAB-QWOVJGMICZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    4.6549    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -3.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -4.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -2.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -4.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    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 13  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
40366

>  <DSSTox_CID>
2020

>  <DSSTox_Generic_SID>
22020

>  <DSSTox_FileID>
38_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H13BrN2O2

>  <STRUCTURE_MolecularWeight>
261.1157

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromacil

>  <TestSubstance_CASRN>
314-40-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-bromo-6-methyl-3-(1-methylpropyl)pyrimidine-2,4(1H,3H)-dione

>  <STRUCTURE_SMILES>
BrC1=C(C)NC(=O)N(C(C)CC)C1=O

>  <STRUCTURE_Parent_SMILES>
BrC1=C(C)NC(=O)N(C(C)CC)C1=O

>  <STRUCTURE_InChI>
InChI=1/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/f/h11H

>  <STRUCTURE_InChIKey>
CTSLUCNDVMMDHG-WXRBYKJCCA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11 11  0  0  0  0  0  0  0  0  1 V2000
    3.3240   -3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -4.6071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -2.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <DSSTox_RID>
40319

>  <DSSTox_CID>
2162

>  <DSSTox_Generic_SID>
22162

>  <DSSTox_FileID>
39_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H3Br2NO

>  <STRUCTURE_MolecularWeight>
276.9128

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromoxynil

>  <TestSubstance_CASRN>
1689-84-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,5-dibromo-4-hydroxybenzonitrile

>  <STRUCTURE_SMILES>
C1=C(Br)C(O)=C(Br)C=C1C#N

>  <STRUCTURE_Parent_SMILES>
C1=C(Br)C(O)=C(Br)C=C1C#N

>  <STRUCTURE_InChI>
InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

>  <STRUCTURE_InChIKey>
UPMXNNIRAGDFEH-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    4.6641   -4.5982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -5.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -5.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -3.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -6.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -6.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -5.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -8.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -6.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -6.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -8.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -6.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40367

>  <DSSTox_CID>
14401

>  <DSSTox_Generic_SID>
34401

>  <DSSTox_FileID>
40_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H23N3OS

>  <STRUCTURE_MolecularWeight>
305.4383

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Buprofezin

>  <TestSubstance_CASRN>
69327-76-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one

>  <STRUCTURE_SMILES>
O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(C)C)/C(SCN1C2=CC=CC=C2)=N/C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/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/b17-14-

>  <STRUCTURE_InChIKey>
PRLVTUNWOQKEAI-VKAVYKQEBI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 21  0  0  0  0  0  0  0  0  1 V2000
    3.4459   -1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.6791    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
    9.2384   -4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40368

>  <DSSTox_CID>
14402

>  <DSSTox_Generic_SID>
34402

>  <DSSTox_FileID>
41_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H26ClNO2

>  <STRUCTURE_MolecularWeight>
311.8468

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butachlor

>  <TestSubstance_CASRN>
23184-66-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide

>  <STRUCTURE_SMILES>
O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC

>  <STRUCTURE_Parent_SMILES>
O=C(CCl)N(COCCCC)C1=C(CC)C=CC=C1CC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
HKPHPIREJKHECO-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 32 33  0  0  0  0  0  0  0  0  1 V2000
    9.2232   -3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232   -1.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -3.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8285    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5209   -3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5209   -5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5112   -4.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1810   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5176   -3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1908   -3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8575   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
40357

>  <DSSTox_CID>
14365

>  <DSSTox_Generic_SID>
34365

>  <DSSTox_FileID>
42_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H18ClF3N2O6

>  <STRUCTURE_MolecularWeight>
474.8149

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butafenacil

>  <TestSubstance_CASRN>
134605-64-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(allyloxy)-1,1-dimethyl-2-oxoethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate

>  <STRUCTURE_SMILES>
O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C(OCC=C)=O)(C)C)C1=C(Cl)C=CC(N2C(N(C)C(C(F)(F)F)=CC2=O)=O)=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
JEDYYFXHPAIBGR-UHFFFAOYAX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 21  0  0  0  0  0  0  0  0  2 V2000
    4.5930   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4322   -1.5310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7203   -5.0473    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3218   -3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -5.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -2.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.8244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.1777   -5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8980   -4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -3.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4122   -0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  4   4   1   5   1  10  -1  11  -1
M  END
>  <DSSTox_RID>
40369

>  <DSSTox_CID>
12337

>  <DSSTox_Generic_SID>
32337

>  <DSSTox_FileID>
43_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H21N3O4

>  <STRUCTURE_MolecularWeight>
295.3342

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butralin

>  <TestSubstance_CASRN>
33629-47-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-sec-butyl-4-tert-butyl-2,6-dinitroaniline

>  <STRUCTURE_SMILES>
[O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C1=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1NC(C)CC)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
SPNQRCTZKIBOAX-UHFFFAOYAQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 13  0  0  0  0  0  0  0  0  1 V2000
    3.4632   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -2.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7697   -2.0086    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   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    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
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40370

>  <DSSTox_CID>
3936

>  <DSSTox_Generic_SID>
23936

>  <DSSTox_FileID>
44_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H23NOS

>  <STRUCTURE_MolecularWeight>
217.3714

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butylate

>  <TestSubstance_CASRN>
2008-41-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-ethyl diisobutylthiocarbamate

>  <STRUCTURE_SMILES>
CC(C)CN(CC(C)C)C(=O)SCC

>  <STRUCTURE_Parent_SMILES>
CC(C)CN(CC(C)C)C(=O)SCC

>  <STRUCTURE_InChI>
InChI=1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

>  <STRUCTURE_InChIKey>
BMTAFVWTTFSTOG-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  5  4  0  0  0  0  0  0  0  0  1 V2000
    1.3300   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    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
  2  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
40371

>  <DSSTox_CID>
508

>  <DSSTox_Generic_SID>
20508

>  <DSSTox_FileID>
45_TOXCST_v2c

>  <STRUCTURE_Formula>
C2H7AsO2

>  <STRUCTURE_MolecularWeight>
137.9974

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cacodylic acid

>  <TestSubstance_CASRN>
75-60-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dimethylarsinic acid

>  <STRUCTURE_SMILES>
C[As](=O)(C)O

>  <STRUCTURE_InChI>
InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/f/h4H

>  <STRUCTURE_InChIKey>
OGGXGZAMXPVRFZ-JLSKMEETCG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.9479   -4.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -1.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -4.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -4.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -1.1784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707   -0.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5541   -2.5080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -2.9914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  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 11  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
 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
>  <DSSTox_RID>
40373

>  <DSSTox_CID>
243

>  <DSSTox_Generic_SID>
20243

>  <DSSTox_FileID>
46_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H8Cl3NO2S

>  <STRUCTURE_MolecularWeight>
300.5893

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Captan

>  <TestSubstance_CASRN>
133-06-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(trichloromethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
LDVVMCZRFWMZSG-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    1.1543   -0.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3016   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7575   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40377

>  <DSSTox_CID>
247

>  <DSSTox_Generic_SID>
20247

>  <DSSTox_FileID>
47_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H11NO2

>  <STRUCTURE_MolecularWeight>
201.2212

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbaryl

>  <TestSubstance_CASRN>
63-25-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
naphthalen-1-yl methylcarbamate

>  <STRUCTURE_SMILES>
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC

>  <STRUCTURE_Parent_SMILES>
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC

>  <STRUCTURE_InChI>
InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H

>  <STRUCTURE_InChIKey>
CVXBEEMKQHEXEN-NDKGDYFDCM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    2.3038   -2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -2.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4717   -0.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -4.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40378

>  <DSSTox_CID>
3951

>  <DSSTox_Generic_SID>
23951

>  <DSSTox_FileID>
48_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H13NO2S

>  <STRUCTURE_MolecularWeight>
235.3021

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carboxin

>  <TestSubstance_CASRN>
5234-68-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

>  <STRUCTURE_SMILES>
O=C(Nc1ccccc1)C=2SCCOC=2C

>  <STRUCTURE_Parent_SMILES>
O=C(Nc1ccccc1)C=2SCCOC=2C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13H

>  <STRUCTURE_InChIKey>
GYSSRZJIHXQEHQ-NDKGDYFDCC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
    4.0271   -2.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -3.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9704   -3.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6152    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -0.6472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0814   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -3.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2176   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3826   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 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
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40379

>  <DSSTox_CID>
12532

>  <DSSTox_Generic_SID>
32532

>  <DSSTox_FileID>
49_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H14Cl2F3N3O3

>  <STRUCTURE_MolecularWeight>
412.1912

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carfentrazone-ethyl

>  <TestSubstance_CASRN>
128639-02-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

>  <STRUCTURE_SMILES>
O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F

>  <STRUCTURE_Parent_SMILES>
O=C2N(N=C(C)N2C(F)F)C1=CC(CC(Cl)C(OCC)=O)=C(Cl)C=C1F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
MLKCGVHIFJBRCD-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 14  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.1213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.4506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -4.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -6.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -4.7782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -1.6388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -3.9484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -2.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40380

>  <DSSTox_CID>
12344

>  <DSSTox_Generic_SID>
32344

>  <DSSTox_FileID>
50_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H11Cl4O3PS

>  <STRUCTURE_MolecularWeight>
336.0005

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorethoxyfos

>  <TestSubstance_CASRN>
54593-83-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate

>  <STRUCTURE_SMILES>
P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC

>  <STRUCTURE_Parent_SMILES>
P(OC(C(Cl)(Cl)Cl)Cl)(=S)(OCC)OCC

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

>  <STRUCTURE_InChIKey>
XFDJMIHUAHSGKG-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    3.3323    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -1.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3174   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40582

>  <DSSTox_CID>
14872

>  <DSSTox_Generic_SID>
34872

>  <DSSTox_FileID>
51_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H8ClN3O

>  <STRUCTURE_MolecularWeight>
221.643

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloridazon

>  <TestSubstance_CASRN>
1698-60-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-amino-4-chloro-2-phenylpyridazin-3(2H)-one

>  <STRUCTURE_SMILES>
O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=C1N(C2=CC=CC=C2)N=CC(N)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

>  <STRUCTURE_InChIKey>
WYKYKTKDBLFHCY-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  0  0  0  0  0  0  1 V2000
    0.6647   -2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -4.6062    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  2  0  0  0  0
  3 11  1  0  0  0  0
  4  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40382

>  <DSSTox_CID>
4793

>  <DSSTox_Generic_SID>
24793

>  <DSSTox_FileID>
52_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H8Cl2O2

>  <STRUCTURE_MolecularWeight>
207.0539

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloroneb

>  <TestSubstance_CASRN>
2675-77-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,4-dichloro-2,5-dimethoxybenzene

>  <STRUCTURE_SMILES>
O(C)c1cc(Cl)c(OC)cc1Cl

>  <STRUCTURE_Parent_SMILES>
O(C)c1cc(Cl)c(OC)cc1Cl

>  <STRUCTURE_InChI>
InChI=1/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

>  <STRUCTURE_InChIKey>
PFIADAMVCJPXSF-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    3.9898   -1.1504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -5.7586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -5.7586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -3.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <DSSTox_RID>
40384

>  <DSSTox_CID>
319

>  <DSSTox_Generic_SID>
20319

>  <DSSTox_FileID>
53_TOXCST_v2c

>  <STRUCTURE_Formula>
C8Cl4N2

>  <STRUCTURE_MolecularWeight>
265.911

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorothalonil

>  <TestSubstance_CASRN>
1897-45-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,4,5,6-tetrachloroisophthalonitrile

>  <STRUCTURE_SMILES>
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N

>  <STRUCTURE_Parent_SMILES>
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N

>  <STRUCTURE_InChI>
InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

>  <STRUCTURE_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    3.4524   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -2.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -2.6606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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
M  END
>  <DSSTox_RID>
40385

>  <DSSTox_CID>
764

>  <DSSTox_Generic_SID>
20764

>  <DSSTox_FileID>
54_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H12ClNO2

>  <STRUCTURE_MolecularWeight>
213.6608

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorpropham

>  <TestSubstance_CASRN>
101-21-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-methylethyl (3-chlorophenyl)carbamate

>  <STRUCTURE_SMILES>
O=C(NC1=CC=CC(=C1)Cl)OC(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(NC1=CC=CC(=C1)Cl)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
CWJSHJJYOPWUGX-XWKXFZRBCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    3.4555   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -4.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -3.4555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -4.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -4.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -2.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40386

>  <DSSTox_CID>
18666

>  <DSSTox_Generic_SID>
38666

>  <DSSTox_FileID>
55_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H11Cl3NO4P

>  <STRUCTURE_MolecularWeight>
334.5207

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorpyrifos oxon

>  <TestSubstance_CASRN>
5598-15-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
diethyl 3,5,6-trichloropyridin-2-yl phosphate

>  <STRUCTURE_SMILES>
O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=P(OCC)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OTMOUPHCTWPNSL-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    3.4455   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.9917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -2.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -5.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40387

>  <DSSTox_CID>
12352

>  <DSSTox_Generic_SID>
32352

>  <DSSTox_FileID>
56_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H7Cl3NO3PS

>  <STRUCTURE_MolecularWeight>
322.5331

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorpyrifos-methyl

>  <TestSubstance_CASRN>
5598-13-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <STRUCTURE_Parent_SMILES>
S=P(OC)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

>  <STRUCTURE_InChIKey>
HRBKVYFZANMGRE-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    3.4595   -1.1532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -0.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -2.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658   -2.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -0.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -3.8270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40388

>  <DSSTox_CID>
3980

>  <DSSTox_Generic_SID>
23980

>  <DSSTox_FileID>
57_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H12ClN5O4S

>  <STRUCTURE_MolecularWeight>
357.7728

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorsulfuron

>  <TestSubstance_CASRN>
64902-72-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide

>  <STRUCTURE_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2

>  <STRUCTURE_Parent_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2

>  <STRUCTURE_InChI>
InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H

>  <STRUCTURE_InChIKey>
VJYIFXVZLXQVHO-CUNFQGHECO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    3.4595   -1.1532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -0.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -2.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658   -2.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -0.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -3.8270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40762

>  <DSSTox_CID>
3980

>  <DSSTox_Generic_SID>
23980

>  <DSSTox_FileID>
58_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H12ClN5O4S

>  <STRUCTURE_MolecularWeight>
357.7728

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorsulfuron

>  <TestSubstance_CASRN>
64902-72-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide

>  <STRUCTURE_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2

>  <STRUCTURE_Parent_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(OC)n2

>  <STRUCTURE_InChI>
InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H

>  <STRUCTURE_InChIKey>
VJYIFXVZLXQVHO-CUNFQGHECO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    1.1318   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -1.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -5.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -3.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40389

>  <DSSTox_CID>
14456

>  <DSSTox_Generic_SID>
34456

>  <DSSTox_FileID>
59_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H26O2

>  <STRUCTURE_MolecularWeight>
274.3978

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cinmethylin

>  <TestSubstance_CASRN>
87818-31-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane

>  <STRUCTURE_SMILES>
CC(C)C(CC1OCC(C=CC=C3)=C3C)(CC2)OC12C

>  <STRUCTURE_Parent_SMILES>
CC(C)C(CC1OCC(C=CC=C3)=C3C)(CC2)OC12C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QMTNOLKHSWIQBE-UHFFFAOYAM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 19  0  0  0  0  0  0  0  0  1 V2000
    2.3001   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -4.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -2.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -2.3347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470   -3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -1.4960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6472   -3.4935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0128   -4.6435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -4.1506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  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  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
M  END
>  <DSSTox_RID>
40372

>  <DSSTox_CID>
242

>  <DSSTox_Generic_SID>
20242

>  <DSSTox_FileID>
60_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H9Cl4NO2S

>  <STRUCTURE_MolecularWeight>
349.061

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Captafol

>  <TestSubstance_CASRN>
2939-80-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture cis [2939-80-2], trans isomers; structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(1,1,2,2-tetrachloroethyl)thio]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2

>  <STRUCTURE_Parent_SMILES>
C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
JHRWWRDRBPCWTF-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
changed to non-stereoespecific compound v2b

$$$$



 24 25  0  0  1  0  0  0  0  0  1 V2000
   10.3661   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  6  0  0  0
  2  6  1  0  0  0  0
  5 22  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
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <DSSTox_RID>
40390

>  <DSSTox_CID>
12354

>  <DSSTox_Generic_SID>
32354

>  <DSSTox_FileID>
61_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H13ClFNO4

>  <STRUCTURE_MolecularWeight>
349.7408

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clodinafop-propargyl

>  <TestSubstance_CASRN>
105512-06-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem, commonly used pesticide formulations 95% 2R; 5% 2S, structure shown 2R, CASRN for 2R [105512-06-9], CASRN for a mixture of stereoisomers [105511-96-4]

>  <STRUCTURE_ChemicalName_IUPAC>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

>  <STRUCTURE_SMILES>
O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C

>  <STRUCTURE_Parent_SMILES>
O=C(OCC#C)[C@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C

>  <STRUCTURE_InChI>
InChI=1/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/t11-/m1/s1

>  <STRUCTURE_InChIKey>
JBDHZKLJNAIJNC-LLVKDONJBQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    3.9902   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -3.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -1.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6276   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9845   -3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6121   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
40345

>  <DSSTox_CID>
3881

>  <DSSTox_Generic_SID>
23881

>  <DSSTox_FileID>
62_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H8Cl2N4

>  <STRUCTURE_MolecularWeight>
303.1461

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clofentezine

>  <TestSubstance_CASRN>
74115-24-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine

>  <STRUCTURE_SMILES>
Clc3ccccc3c1nnc(nn1)c2ccccc2Cl

>  <STRUCTURE_Parent_SMILES>
Clc3ccccc3c1nnc(nn1)c2ccccc2Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
UXADOQPNKNTIHB-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.6212   -1.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -3.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -4.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40392

>  <DSSTox_CID>
12355

>  <DSSTox_Generic_SID>
32355

>  <DSSTox_FileID>
63_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H14ClNO2

>  <STRUCTURE_MolecularWeight>
239.6981

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clomazone

>  <TestSubstance_CASRN>
81777-89-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2-chlorobenzyl)-4,4-dimethylisoxazolidin-3-one

>  <STRUCTURE_SMILES>
O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C

>  <STRUCTURE_Parent_SMILES>
O=C1N(CC(C=CC=C2)=C2Cl)OCC(C)1C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
KIEDNEWSYUYDSN-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    5.7552   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40305

>  <DSSTox_CID>
14232

>  <DSSTox_Generic_SID>
34232

>  <DSSTox_FileID>
64_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H9ClO3

>  <STRUCTURE_MolecularWeight>
200.619

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cloprop

>  <TestSubstance_CASRN>
101-10-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(3-chlorophenoxy)propanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C(OC1=CC(Cl)=CC=C1)C

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(OC1=CC(Cl)=CC=C1)C

>  <STRUCTURE_InChI>
InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
YNTJKQDWYXUTLZ-WXRBYKJCCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11 11  0  0  0  0  0  0  0  0  1 V2000
    2.0049   -3.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -4.6122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
40393

>  <DSSTox_CID>
9221

>  <DSSTox_Generic_SID>
29221

>  <DSSTox_FileID>
65_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H3Cl2NO2

>  <STRUCTURE_MolecularWeight>
191.9995

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clopyralid

>  <TestSubstance_CASRN>
1702-17-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,6-dichloropyridine-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)C1=C(Cl)C=CC(Cl)=N1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=C(Cl)C=CC(Cl)=N1

>  <STRUCTURE_InChI>
InChI=1/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
HUBANNPOLNYSAD-KZFATGLACP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 14  0  0  0  0  0  0  0  0  1 V2000
    2.0075   -3.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -4.7371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   -2.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40322

>  <DSSTox_CID>
12582

>  <DSSTox_Generic_SID>
34265

>  <DSSTox_FileID>
66_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H10Cl2N2O3

>  <STRUCTURE_MolecularWeight>
253.0826

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex ethanolamine (C2H7NO)

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clopyralid-olamine

>  <TestSubstance_CASRN>
57754-85-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1702-17-6]

>  <STRUCTURE_ChemicalName_IUPAC>
3,6-dichloropyridine-2-carboxylic acid - 2-aminoethanol (1:1)

>  <STRUCTURE_SMILES>
O=C(O)C1=C(Cl)C=CC(Cl)=N1.OCCN

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=C(Cl)C=CC(Cl)=N1

>  <STRUCTURE_InChI>
InChI=1/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2/f/h10H;

>  <STRUCTURE_InChIKey>
NQQBTWVFKDDVIB-MJDAXUNECC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -5.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -5.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -6.6487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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  2  0  0  0  0
M  END
>  <DSSTox_RID>
40311

>  <DSSTox_CID>
154

>  <DSSTox_Generic_SID>
20154

>  <DSSTox_FileID>
67_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H11ClO

>  <STRUCTURE_MolecularWeight>
218.6788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clorophene

>  <TestSubstance_CASRN>
120-32-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-benzyl-4-chlorophenol

>  <STRUCTURE_SMILES>
OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2

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

>  <STRUCTURE_InChIKey>
NCKMMSIFQUPKCK-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  2 V2000
    2.6611   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -2.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -3.4631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -4.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133   -2.0232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -1.1574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
>  <DSSTox_RID>
40394

>  <DSSTox_CID>
14465

>  <DSSTox_Generic_SID>
34465

>  <DSSTox_FileID>
68_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H8ClN5O2S

>  <STRUCTURE_MolecularWeight>
249.678

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clothianidin

>  <TestSubstance_CASRN>
210880-92-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

>  <STRUCTURE_SMILES>
ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
ClC(S1)=NC=C1CN/C(NC)=N/[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H/b11-6+

>  <STRUCTURE_InChIKey>
PGOOBECODWQEAB-PQKPOUEIDW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    2.3022   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -4.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -4.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577   -3.4533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7254   -4.6044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -2.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5110   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40396

>  <DSSTox_CID>
347

>  <DSSTox_Generic_SID>
20347

>  <DSSTox_FileID>
69_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H16ClO5PS

>  <STRUCTURE_MolecularWeight>
362.7656

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Coumaphos

>  <TestSubstance_CASRN>
56-72-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate

>  <STRUCTURE_SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC

>  <STRUCTURE_Parent_SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BXNANOICGRISHX-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  3  2  0  0  0  0  0  0  0  0  1 V2000
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 N   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  2  3  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
40397

>  <DSSTox_CID>
14490

>  <DSSTox_Generic_SID>
34490

>  <DSSTox_FileID>
70_TOXCST_v2c

>  <STRUCTURE_Formula>
CH2N2

>  <STRUCTURE_MolecularWeight>
42.04

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyanamide

>  <TestSubstance_CASRN>
420-04-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cyanamide

>  <STRUCTURE_SMILES>
N#CN

>  <STRUCTURE_InChI>
InChI=1/CH2N2/c2-1-3/h2H2

>  <STRUCTURE_InChIKey>
XZMCDFZZKTWFGF-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    5.7576   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740   -2.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298   -0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -4.5231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40398

>  <DSSTox_CID>
3990

>  <DSSTox_Generic_SID>
23990

>  <DSSTox_FileID>
71_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H13ClN6

>  <STRUCTURE_MolecularWeight>
240.6927

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyanazine

>  <TestSubstance_CASRN>
21725-46-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

>  <STRUCTURE_SMILES>
Clc1nc(NCC)nc(NC(C)(C)C#N)n1

>  <STRUCTURE_Parent_SMILES>
Clc1nc(NCC)nc(NC(C)(C)C#N)n1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h12,16H

>  <STRUCTURE_InChIKey>
MZZBPDKVEFVLFF-KSKJGAJJCX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    7.3641   -1.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -3.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896   -4.6811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -4.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -5.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -5.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4393   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144   -4.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -6.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  3  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40399

>  <DSSTox_CID>
14492

>  <DSSTox_Generic_SID>
34492

>  <DSSTox_FileID>
72_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H13ClN4O2S

>  <STRUCTURE_MolecularWeight>
324.7859

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyazofamid

>  <TestSubstance_CASRN>
120116-88-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide

>  <STRUCTURE_SMILES>
O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O

>  <STRUCTURE_Parent_SMILES>
O=S(N1C(C#N)=NC(Cl)=C1C2=CC=C(C)C=C2)(N(C)C)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
YXKMMRDKEKCERS-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 18  0  0  0  0  0  0  0  0  1 V2000
    6.1257   -3.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051   -3.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.8496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40400

>  <DSSTox_CID>
12600

>  <DSSTox_Generic_SID>
32600

>  <DSSTox_FileID>
73_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H9Cl2NO3

>  <STRUCTURE_MolecularWeight>
274.1001

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyclanilide

>  <TestSubstance_CASRN>
113136-77-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[(2,4-dichlorophenyl)carbamoyl]cyclopropanecarboxylic acid

>  <STRUCTURE_SMILES>
O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=CC=C(Cl)C=C2Cl)C1(C(O)=O)CC1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h14,16H

>  <STRUCTURE_InChIKey>
GLWWLNJJJCTFMZ-VTORVXMGCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    3.4577   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -1.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.9999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -5.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -5.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40401

>  <DSSTox_CID>
12356

>  <DSSTox_Generic_SID>
32356

>  <DSSTox_FileID>
74_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H21NOS

>  <STRUCTURE_MolecularWeight>
215.3555

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cycloate

>  <TestSubstance_CASRN>
1134-23-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-ethyl cyclohexyl(ethyl)thiocarbamate

>  <STRUCTURE_SMILES>
O=C(N(CC)C1CCCCC1)SCC

>  <STRUCTURE_Parent_SMILES>
O=C(N(CC)C1CCCCC1)SCC

>  <STRUCTURE_InChI>
InChI=1/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

>  <STRUCTURE_InChIKey>
DFCAFRGABIXSDS-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 31  0  0  1  0  0  0  0  0  1 V2000
    4.1812   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -5.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -4.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -2.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.8759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559   -0.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3531   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5265   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5265   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  3  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  1  0  0  0
 14 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
40404

>  <DSSTox_CID>
3898

>  <DSSTox_Generic_SID>
35957

>  <DSSTox_FileID>
75_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H18Cl2FNO3

>  <STRUCTURE_MolecularWeight>
434.2876

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyfluthrin

>  <TestSubstance_CASRN>
68359-37-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of 4 pairs of diastereoisomers; I (1R,3R,alpha R + 1S,3S,alpha S); II (1R,3R,alphaS + 1S,3S,alpha R); III (1R,3S,alphaR + 1S,3R,alpha S); IV (1R,3S,alphaS + 1S,3R,alpha R); each pair in approx 1:1 ratio. Cyfluthrin has approx ratio of isomeric pairs  (I 23-27%; II 17-21%; III 32-36%; IV 21-25%); structure shown IV (1R,3S,alphaS); stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O

>  <STRUCTURE_Parent_SMILES>
N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O

>  <STRUCTURE_InChI>
InChI=1/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/t15-,18-,20+/m1/s1

>  <STRUCTURE_InChIKey>
QQODLKZGRKWIFG-ZTNFWEORBC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  1  0  0  0  0  0  1 V2000
   11.5144   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614   -3.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -3.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614   -0.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -3.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.6738    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
    3.4588   -4.6567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8203   -5.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8203   -6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9732   -7.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  6  0  0  0
  4  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
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  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
M  END
>  <DSSTox_RID>
40405

>  <DSSTox_CID>
14503

>  <DSSTox_Generic_SID>
34503

>  <DSSTox_FileID>
76_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H20FNO4

>  <STRUCTURE_MolecularWeight>
357.5503

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyhalofop-butyl

>  <TestSubstance_CASRN>
122008-85-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

>  <STRUCTURE_SMILES>
O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC

>  <STRUCTURE_Parent_SMILES>
O=C([C@H](OC1=CC=C(OC2=C(F)C=C(C#N)C=C2)C=C1)C)OCCCC

>  <STRUCTURE_InChI>
InChI=1/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1

>  <STRUCTURE_InChIKey>
TYIYMOAHACZAMQ-CQSZACIVBF

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
structure corrected v2b

$$$$



 14 13  0  0  0  0  0  0  0  0  1 V2000
    3.4276   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230   -2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -4.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081   -2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  3  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40407

>  <DSSTox_CID>
12358

>  <DSSTox_Generic_SID>
32358

>  <DSSTox_FileID>
77_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H10N4O3

>  <STRUCTURE_MolecularWeight>
198.1793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cymoxanil

>  <TestSubstance_CASRN>
57966-95-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-2-cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide

>  <STRUCTURE_SMILES>
O=C(NC(NCC)=O)/C(C#N)=N/OC

>  <STRUCTURE_Parent_SMILES>
O=C(NC(NCC)=O)/C(C#N)=N/OC

>  <STRUCTURE_InChI>
InChI=1/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+/f/h9-10H

>  <STRUCTURE_InChIKey>
XERJKGMBORTKEO-JUUSTPHJDT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 30  0  0  0  0  0  0  0  0  1 V2000
    4.1368   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3166   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1087   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232   -5.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1974   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6563   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8312   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4054   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3226   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5471   -2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5471   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
40408

>  <DSSTox_CID>
3998

>  <DSSTox_Generic_SID>
23998

>  <DSSTox_FileID>
78_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H19Cl2NO3

>  <STRUCTURE_MolecularWeight>
416.2972

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cypermethrin

>  <TestSubstance_CASRN>
52315-07-8

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
commercial product is a mixture of 8 isomers (Merck), structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O

>  <STRUCTURE_Parent_SMILES>
N#CC(C2=CC=CC(OC3=CC=CC=C3)=C2)OC(C1C(C)(C)C1/C=C(Cl)/Cl)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
KAATUXNTWXVJKI-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -8.2359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -7.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -7.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -2.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -4.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -6.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3355   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5072   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40409

>  <DSSTox_CID>
12601

>  <DSSTox_Generic_SID>
32601

>  <DSSTox_FileID>
79_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H18ClN3O

>  <STRUCTURE_MolecularWeight>
291.7759

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyproconazole

>  <TestSubstance_CASRN>
94361-06-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of stereoisomers, (2RS,3RS;2RS,3SR) approx 1:1, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

>  <STRUCTURE_SMILES>
ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(C(CN2C=NC=N2)(C(C)C3CC3)O)C=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
UFNOUKDBUJZYDE-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 19  0  0  0  0  0  0  0  0  1 V2000
    6.8900   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -3.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
40410

>  <DSSTox_CID>
12359

>  <DSSTox_Generic_SID>
32359

>  <DSSTox_FileID>
80_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H15N3

>  <STRUCTURE_MolecularWeight>
225.289

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyprodinil

>  <TestSubstance_CASRN>
121552-61-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

>  <STRUCTURE_SMILES>
CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1

>  <STRUCTURE_Parent_SMILES>
CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h16H

>  <STRUCTURE_InChIKey>
HAORKNGNJCEJBX-WYUMXYHSCD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 13  0  0  0  0  0  0  0  0  1 V2000
    3.4519   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -1.8112    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
    2.3226   -4.0344    0.0000 N   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  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
40411

>  <DSSTox_CID>
3999

>  <DSSTox_Generic_SID>
23999

>  <DSSTox_FileID>
81_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H10N6

>  <STRUCTURE_MolecularWeight>
166.1838

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyromazine

>  <TestSubstance_CASRN>
66215-27-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine

>  <STRUCTURE_SMILES>
Nc2nc(N)nc(NC1CC1)n2

>  <STRUCTURE_Parent_SMILES>
Nc2nc(N)nc(NC1CC1)n2

>  <STRUCTURE_InChI>
InChI=1/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)/f/h9H,7-8H2

>  <STRUCTURE_InChIKey>
LVQDKIWDGQRHTE-JMLXEIKVCC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11 10  0  0  0  0  0  0  0  0  1 V2000
    3.4621   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -1.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40413

>  <DSSTox_CID>
370

>  <DSSTox_Generic_SID>
20370

>  <DSSTox_FileID>
82_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H12N2O3

>  <STRUCTURE_MolecularWeight>
160.1711

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Daminozide

>  <TestSubstance_CASRN>
1596-84-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(2,2-dimethylhydrazino)-4-oxobutanoic acid

>  <STRUCTURE_SMILES>
O=C(CCC(=O)O)NN(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(CCC(=O)O)NN(C)C

>  <STRUCTURE_InChI>
InChI=1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/f/h7,10H

>  <STRUCTURE_InChIKey>
NOQGZXFMHARMLW-BVBTXPNWCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  9  9  0  0  0  0  0  0  0  0  1 V2000
    4.6082   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -1.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.0000    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  8  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
40415

>  <DSSTox_CID>
4902

>  <DSSTox_Generic_SID>
24902

>  <DSSTox_FileID>
83_TOXCST_v2c

>  <STRUCTURE_Formula>
C5H10N2S2

>  <STRUCTURE_MolecularWeight>
162.2763

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dazomet

>  <TestSubstance_CASRN>
533-74-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,5-dimethyl-1,3,5-thiadiazinane-2-thione

>  <STRUCTURE_SMILES>
CN1CN(C)CSC1=S

>  <STRUCTURE_Parent_SMILES>
CN1CN(C)CSC1=S

>  <STRUCTURE_InChI>
InChI=1/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
QAYICIQNSGETAS-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  1  0  0  0  0  0  1 V2000
    4.3641   -2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -3.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4825   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772   -4.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026   -5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2322   -5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110   -3.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485   -6.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227   -3.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1115   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -7.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5940   -8.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
 13  6  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
40403

>  <DSSTox_CID>
14498

>  <DSSTox_Generic_SID>
34498

>  <DSSTox_FileID>
84_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H26O3

>  <STRUCTURE_MolecularWeight>
302.4079

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
d-cis,trans-Allethrin

>  <TestSubstance_CASRN>
584-79-2 

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem, tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=[C@](O[C@H](C2)C(C)=C(CC=C)C2=O)[C@@H]1C(C)(C)[C@H]1\C=C(C)/C

>  <STRUCTURE_Parent_SMILES>
O=[C@](O[C@H](C2)C(C)=C(CC=C)C2=O)[C@@H]1C(C)(C)[C@H]1\C=C(C)/C

>  <STRUCTURE_InChI>
InChI=1/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/t14-,16+,17+/m0/s1

>  <STRUCTURE_InChIKey>
ZCVAOQKBXKSDMS-USXIJHARBL

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
CASRN changed v2a

$$$$



 19 19  0  0  0  0  0  0  0  0  1 V2000
    4.8313   -4.1140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.4571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3310    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -5.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -4.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40417

>  <DSSTox_CID>
407

>  <DSSTox_Generic_SID>
20407

>  <DSSTox_FileID>
85_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H21N2O3PS

>  <STRUCTURE_MolecularWeight>
304.3455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diazinon

>  <TestSubstance_CASRN>
333-41-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC

>  <STRUCTURE_Parent_SMILES>
S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
FHIVAFMUCKRCQO-UHFFFAOYAQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 19  0  0  0  0  0  0  0  0  1 V2000
    3.4625   -3.3173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -3.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -1.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -3.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263   -3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263   -5.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40418

>  <DSSTox_CID>
17523

>  <DSSTox_Generic_SID>
37523

>  <DSSTox_FileID>
86_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H21N2O4P

>  <STRUCTURE_MolecularWeight>
288.2799

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diazoxon

>  <TestSubstance_CASRN>
962-58-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
diethyl 2-isopropyl-6-methylpyrimidin-4-yl phosphate

>  <STRUCTURE_SMILES>
O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC

>  <STRUCTURE_Parent_SMILES>
O=P(OCC)(OC1=NC(C(C)C)=NC(C)=C1)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
VBLJFQYCTRKKKF-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    8.6524   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9974   -8.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6550   -4.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  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 13  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
  9 10  1  0  0  0  0
 10 11  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40419

>  <DSSTox_CID>
1781

>  <DSSTox_Generic_SID>
21781

>  <DSSTox_FileID>
87_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H22O4

>  <STRUCTURE_MolecularWeight>
278.3435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dibutyl phthalate

>  <TestSubstance_CASRN>
84-74-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibutyl phthalate

>  <STRUCTURE_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC

>  <STRUCTURE_Parent_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
DOIRQSBPFJWKBE-UHFFFAOYAM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    8.6524   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -5.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -8.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -4.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  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 13  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
  9 10  1  0  0  0  0
 10 11  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40763

>  <DSSTox_CID>
1781

>  <DSSTox_Generic_SID>
21781

>  <DSSTox_FileID>
88_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H22O4

>  <STRUCTURE_MolecularWeight>
278.3435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dibutyl phthalate

>  <TestSubstance_CASRN>
84-74-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibutyl phthalate

>  <STRUCTURE_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC

>  <STRUCTURE_Parent_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
DOIRQSBPFJWKBE-UHFFFAOYAM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    2.3116   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -4.6580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40420

>  <DSSTox_CID>
4018

>  <DSSTox_Generic_SID>
24018

>  <DSSTox_FileID>
89_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H6Cl2O3

>  <STRUCTURE_MolecularWeight>
221.0374

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicamba

>  <TestSubstance_CASRN>
1918-00-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,6-dichloro-2-methoxybenzoic acid

>  <STRUCTURE_SMILES>
COc1c(c(Cl)ccc1Cl)C(O)=O

>  <STRUCTURE_Parent_SMILES>
COc1c(c(Cl)ccc1Cl)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
IWEDIXLBFLAXBO-WXRBYKJCCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 10 10  0  0  0  0  0  0  0  0  1 V2000
    2.3091   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -2.6603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  3  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
40421

>  <DSSTox_CID>
12365

>  <DSSTox_Generic_SID>
32365

>  <DSSTox_FileID>
90_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H3Cl2N

>  <STRUCTURE_MolecularWeight>
172.0114

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichlobenil

>  <TestSubstance_CASRN>
1194-65-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dichlorobenzonitrile

>  <STRUCTURE_SMILES>
N#CC(C(Cl)=CC=C1)=C1Cl

>  <STRUCTURE_Parent_SMILES>
N#CC(C(Cl)=CC=C1)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

>  <STRUCTURE_InChIKey>
YOYAIZYFCNQIRF-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  0  0  0  0  0  0  2 V2000
    5.9827   -1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -2.3033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9905   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -4.6067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   -3.4580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
>  <DSSTox_RID>
40422

>  <DSSTox_CID>
426

>  <DSSTox_Generic_SID>
20426

>  <DSSTox_FileID>
91_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H4Cl2N2O2

>  <STRUCTURE_MolecularWeight>
207.0142

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloran

>  <TestSubstance_CASRN>
99-30-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dichloro-4-nitroaniline

>  <STRUCTURE_SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <STRUCTURE_Parent_SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <STRUCTURE_InChI>
InChI=1/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <STRUCTURE_InChIKey>
BIXZHMJUSMUDOQ-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    2.3046    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40342

>  <DSSTox_CID>
440

>  <DSSTox_Generic_SID>
20440

>  <DSSTox_FileID>
92_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H8Cl2O3

>  <STRUCTURE_MolecularWeight>
235.064

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichlorprop

>  <TestSubstance_CASRN>
120-36-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of 2R [15165-67-0], 2S [15165-69-2], structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2,4-dichlorophenoxy)propanoic acid

>  <STRUCTURE_SMILES>
ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1

>  <STRUCTURE_InChI>
InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
MZHCENGPTKEIGP-XWKXFZRBCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11 10  0  0  0  0  0  0  0  0  1 V2000
    3.3245   -1.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.9911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -5.9793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -5.9793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  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
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40423

>  <DSSTox_CID>
449

>  <DSSTox_Generic_SID>
20449

>  <DSSTox_FileID>
93_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H7Cl2O4P

>  <STRUCTURE_MolecularWeight>
220.9757

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichlorvos

>  <TestSubstance_CASRN>
62-73-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichloroethenyl dimethyl phosphate

>  <STRUCTURE_SMILES>
O=P(OC=C(Cl)Cl)(OC)OC

>  <STRUCTURE_Parent_SMILES>
O=P(OC=C(Cl)Cl)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

>  <STRUCTURE_InChIKey>
OEBRKCOSUFCWJD-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    2.3054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
M  END
>  <DSSTox_RID>
40424

>  <DSSTox_CID>
12605

>  <DSSTox_Generic_SID>
32605

>  <DSSTox_FileID>
94_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H14Cl2O4

>  <STRUCTURE_MolecularWeight>
341.186

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diclofop-methyl

>  <TestSubstance_CASRN>
51338-27-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <STRUCTURE_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BACHBFVBHLGWSL-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    2.3054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6109   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5145   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
M  END
>  <DSSTox_RID>
40764

>  <DSSTox_CID>
12605

>  <DSSTox_Generic_SID>
32605

>  <DSSTox_FileID>
95_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H14Cl2O4

>  <STRUCTURE_MolecularWeight>
341.186

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diclofop-methyl

>  <TestSubstance_CASRN>
51338-27-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <STRUCTURE_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BACHBFVBHLGWSL-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    2.3054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1527   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
M  END
>  <DSSTox_RID>
40765

>  <DSSTox_CID>
12605

>  <DSSTox_Generic_SID>
32605

>  <DSSTox_FileID>
96_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H14Cl2O4

>  <STRUCTURE_MolecularWeight>
341.186

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diclofop-methyl

>  <TestSubstance_CASRN>
51338-27-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <STRUCTURE_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(Cl)=CC=C1OC2=CC=C(OC(C)C(OC)=O)C=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BACHBFVBHLGWSL-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 27  0  0  0  0  0  0  0  0  1 V2000
    1.1500   -4.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -4.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -5.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -3.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -4.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -5.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -4.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -3.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426   -4.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -5.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -6.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -6.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -8.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -4.6617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8078   -8.6457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40425

>  <DSSTox_CID>
14528

>  <DSSTox_Generic_SID>
34528

>  <DSSTox_FileID>
97_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H10Cl2FN5O3S

>  <STRUCTURE_MolecularWeight>
406.2196

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diclosulam

>  <TestSubstance_CASRN>
145701-21-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

>  <STRUCTURE_SMILES>
O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C2=NN1C(OCC)=NC(F)=CC1=N2)(NC3=C(Cl)C=CC=C3Cl)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QNXAVFXEJCPCJO-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -3.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -5.2475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -6.5535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -7.8673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5535    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 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  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
>  <DSSTox_RID>
40426

>  <DSSTox_CID>
450

>  <DSSTox_Generic_SID>
20450

>  <DSSTox_FileID>
98_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H9Cl5O

>  <STRUCTURE_MolecularWeight>
370.4857

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicofol

>  <TestSubstance_CASRN>
115-32-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol

>  <STRUCTURE_SMILES>
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
UOAMTSKGCBMZTC-UHFFFAOYAZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 15  0  0  0  0  0  0  0  0  1 V2000
    5.4474   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.9873    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -1.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8340   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2940   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40358

>  <DSSTox_CID>
3914

>  <DSSTox_Generic_SID>
23914

>  <DSSTox_FileID>
99_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H16NO5P

>  <STRUCTURE_MolecularWeight>
237.1901

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicrotophos

>  <TestSubstance_CASRN>
141-66-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate

>  <STRUCTURE_SMILES>
O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC

>  <STRUCTURE_Parent_SMILES>
O=P(OC(/C)=C/C(=O)N(C)C)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

>  <STRUCTURE_InChIKey>
VEENJGZXVHKXNB-VOTSOKGWBK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9858   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9858   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -5.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -3.4518    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  8  1  0  0  0  0
  6  7  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  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
40361

>  <DSSTox_CID>
5680

>  <DSSTox_Generic_SID>
25680

>  <DSSTox_FileID>
100_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H22O4

>  <STRUCTURE_MolecularWeight>
278.3435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phthalic acid, mono-2-ethylhexyl ester

>  <TestSubstance_CASRN>
4376-20-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid

>  <STRUCTURE_SMILES>
CCCCC(CC)COC(=O)c1ccccc1C(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCC(CC)COC(=O)c1ccccc1C(O)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h17H

>  <STRUCTURE_InChIKey>
DJDSLBVSSOQSLW-HCKMINDGCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
changed to mono ester v2b

$$$$



 28 28  0  0  0  0  0  0  0  0  1 V2000
    7.9814   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -6.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9691   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -4.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2993   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3023   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3179   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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 18  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
 18 19  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 27  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
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40759

>  <DSSTox_CID>
607

>  <DSSTox_Generic_SID>
20607

>  <DSSTox_FileID>
101_TOXCST_v2c

>  <STRUCTURE_Formula>
C24H38O4

>  <STRUCTURE_MolecularWeight>
390.5561

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diethylhexyl phthalate (DEHP)

>  <TestSubstance_CASRN>
117-81-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bis(2-ethylhexyl) phthalate

>  <STRUCTURE_SMILES>
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC

>  <STRUCTURE_Parent_SMILES>
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BJQHLKABXJIVAM-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    6.6497   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -3.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.1570    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
    1.9949   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  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
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
40427

>  <DSSTox_CID>
1995

>  <DSSTox_Generic_SID>
21995

>  <DSSTox_FileID>
102_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H17NO

>  <STRUCTURE_MolecularWeight>
191.2695

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diethyltoluamide

>  <TestSubstance_CASRN>
134-62-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-diethyl-3-methylbenzamide

>  <STRUCTURE_SMILES>
CCN(CC)C(=O)C1=CC=CC(C)=C1

>  <STRUCTURE_Parent_SMILES>
CCN(CC)C(=O)C1=CC=CC(C)=C1

>  <STRUCTURE_InChI>
InChI=1/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

>  <STRUCTURE_InChIKey>
MMOXZBCLCQITDF-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 30  0  0  0  0  0  0  0  0  1 V2000
    4.1368   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -6.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -6.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -8.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -8.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -7.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -7.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -5.9644    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
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 12 14  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 18 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40428

>  <DSSTox_CID>
12372

>  <DSSTox_Generic_SID>
32372

>  <DSSTox_FileID>
103_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H17Cl2N3O3

>  <STRUCTURE_MolecularWeight>
406.2626

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Difenoconazole

>  <TestSubstance_CASRN>
119446-68-3

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of stereoisomers [(2S,4R)/(2R,4S)]/[2R,4R/2S,4S)] approx. 0.7-1.5, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

>  <STRUCTURE_SMILES>
ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1

>  <STRUCTURE_Parent_SMILES>
ClC(C=C(OC4=CC=C(Cl)C=C4)C=C3)=C3C2(OC(C)CO2)CN1N=CN=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BQYJATMQXGBDHF-UHFFFAOYAF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 26  0  0  0  0  0  0  0  0  2 V2000
    5.5460   -3.3886    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2174   -3.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -4.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -4.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1900   -4.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1900   -2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1900   -5.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5308   -4.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1890   -5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -4.3027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 14  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
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   1   1  25  -1
M  END
>  <DSSTox_RID>
40429

>  <DSSTox_CID>
4048

>  <DSSTox_Generic_SID>
24048

>  <DSSTox_FileID>
104_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H20N2O4S

>  <STRUCTURE_MolecularWeight>
360.4274

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex methyl sulfate (CH3O4S)

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Difenzoquat metilsulfate

>  <TestSubstance_CASRN>
43222-48-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium, parent [49866-87-7]

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate

>  <STRUCTURE_SMILES>
C[N+]1=C(C2=CC=CC=C2)C=C(C3=CC=CC=C3)N1C.O=S([O-])(OC)=O

>  <STRUCTURE_Parent_SMILES>
CN1[N+](C)=C(C3=CC=CC=C3)C=C1C2=CC=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/fC17H17N2.CH3O4S/qm;-1

>  <STRUCTURE_InChIKey>
XQEMNBNCQVQXMO-NRUKFUOECK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 17  0  0  0  0  0  0  0  0  1 V2000
    2.2408   -4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -5.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -3.8433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -3.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -6.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40430

>  <DSSTox_CID>
12376

>  <DSSTox_Generic_SID>
32376

>  <DSSTox_FileID>
105_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H18ClNO2S

>  <STRUCTURE_MolecularWeight>
275.7948

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimethenamid

>  <TestSubstance_CASRN>
87674-68-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide

>  <STRUCTURE_SMILES>
O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C

>  <STRUCTURE_Parent_SMILES>
O=C(CCl)N(C(C)COC)C1=C(C)SC=C1C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
JLYFCTQDENRSOL-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    3.3242   -1.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -1.9909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -3.3242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -5.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -5.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -5.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -5.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  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
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40431

>  <DSSTox_CID>
479

>  <DSSTox_Generic_SID>
20479

>  <DSSTox_FileID>
106_TOXCST_v2c

>  <STRUCTURE_Formula>
C5H12NO3PS2

>  <STRUCTURE_MolecularWeight>
229.2574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimethoate

>  <TestSubstance_CASRN>
60-51-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate

>  <STRUCTURE_SMILES>
S=P(SCC(=O)NC)(OC)OC

>  <STRUCTURE_Parent_SMILES>
S=P(SCC(=O)NC)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
MCWXGJITAZMZEV-BRMMOCHJCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 29  0  0  0  0  0  0  0  0  1 V2000
    6.9067   -2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -6.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -6.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -9.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -9.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320  -10.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  4 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40432

>  <DSSTox_CID>
14545

>  <DSSTox_Generic_SID>
34545

>  <DSSTox_FileID>
107_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H22ClNO4

>  <STRUCTURE_MolecularWeight>
387.8567

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Dimethomorph

>  <TestSubstance_CASRN>
110488-70-5

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z,E isomers structure shown E, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholine

>  <STRUCTURE_SMILES>
ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O

>  <STRUCTURE_Parent_SMILES>
ClC2=CC=C(C=C2)/C(C3=CC(OC)=C(OC)C=C3)=C\C(N1CCOCC1)=O

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
QNBTYORWCCMPQP-NBVRZTHBBS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    2.6608   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -3.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -5.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -4.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -5.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -3.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -3.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
M  END
>  <DSSTox_RID>
40433

>  <DSSTox_CID>
2455

>  <DSSTox_Generic_SID>
22455

>  <DSSTox_FileID>
108_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H10O4

>  <STRUCTURE_MolecularWeight>
194.184

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimethyl phthalate

>  <TestSubstance_CASRN>
131-11-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl phthalate

>  <STRUCTURE_SMILES>
C1(=C(C(=O)OC)C=CC=C1)C(=O)OC

>  <STRUCTURE_Parent_SMILES>
C1(=C(C(=O)OC)C=CC=C1)C(=O)OC

>  <STRUCTURE_InChI>
InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

>  <STRUCTURE_InChIKey>
NIQCNGHVCWTJSM-UHFFFAOYAF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    2.0305   -3.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -4.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3686   -3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3711   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5195   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
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  6 18  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  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
>  <DSSTox_RID>
40434

>  <DSSTox_CID>
20363

>  <DSSTox_Generic_SID>
40363

>  <DSSTox_FileID>
109_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H17Cl2N3O

>  <STRUCTURE_MolecularWeight>
326.221

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diniconazole

>  <TestSubstance_CASRN>
83657-24-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

>  <STRUCTURE_SMILES>
OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1

>  <STRUCTURE_Parent_SMILES>
OC(C(C)(C)C)/C(N2N=CN=C2)=C\C1=C(Cl)C=C(Cl)C=C1

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
FBOUIAKEJMZPQG-AWNIVKPZBR

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
structure modified v2b

$$$$



 13 14  0  0  0  0  0  0  0  0  1 V2000
    1.1539   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  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
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
40436

>  <DSSTox_CID>
1975

>  <DSSTox_Generic_SID>
21975

>  <DSSTox_FileID>
110_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H11N

>  <STRUCTURE_MolecularWeight>
169.2224

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diphenylamine

>  <TestSubstance_CASRN>
122-39-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-phenylaniline

>  <STRUCTURE_SMILES>
C1=CC=CC=C1NC2=CC=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1=CC=CC=C1NC2=CC=CC=C2

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

>  <STRUCTURE_InChIKey>
DMBHHRLKUKUOEG-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  2 V2000
    1.9816   -1.1504    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.1504    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782   -3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.2660    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.2061    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
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  7 12  2  0  0  0  0
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  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  4   1   1   2   1  15  -1  16  -1
M  END
>  <DSSTox_RID>
40330

>  <DSSTox_CID>
4075

>  <DSSTox_Generic_SID>
24075

>  <DSSTox_FileID>
111_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H12Br2N2

>  <STRUCTURE_MolecularWeight>
344.0451

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Br

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diquat dibromide

>  <TestSubstance_CASRN>
85-00-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium, parent [2764-72-9]

>  <STRUCTURE_ChemicalName_IUPAC>
6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide

>  <STRUCTURE_SMILES>
[N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1.[Br-].[Br-]

>  <STRUCTURE_Parent_SMILES>
[N+]1(C=CC=C2)=C2C3=[N+](C=CC=C3)CC1

>  <STRUCTURE_InChI>
InChI=1/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2/fC12H12N2.2Br/h;2*1h/qm;2*-1

>  <STRUCTURE_InChIKey>
ODPOAESBSUKMHD-PUKUUKIKCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 13  0  0  0  0  0  0  0  0  1 V2000
    1.1516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.6576    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.5060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502   -2.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  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
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40437

>  <DSSTox_CID>
2018

>  <DSSTox_Generic_SID>
22018

>  <DSSTox_FileID>
112_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H19O2PS3

>  <STRUCTURE_MolecularWeight>
274.404

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Disulfoton

>  <TestSubstance_CASRN>
298-04-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diethyl S-[2-(ethylthio)ethyl] dithiophosphate

>  <STRUCTURE_SMILES>
CCOP(OCC)(=S)SCCSCC

>  <STRUCTURE_Parent_SMILES>
CCOP(OCC)(=S)SCCSCC

>  <STRUCTURE_InChI>
InChI=1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

>  <STRUCTURE_InChIKey>
DOFZAZXDOSGAJZ-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 25  0  0  0  0  0  0  0  0  1 V2000
    5.2621   -5.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -5.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -2.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -4.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -5.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -6.0353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6271   -7.8261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 20  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  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
>  <DSSTox_RID>
40438

>  <DSSTox_CID>
12379

>  <DSSTox_Generic_SID>
32379

>  <DSSTox_FileID>
113_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16F5NO2S2

>  <STRUCTURE_MolecularWeight>
401.4151

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dithiopyr

>  <TestSubstance_CASRN>
97886-45-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S3,S5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

>  <STRUCTURE_SMILES>
O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(SC)C1=C(C(F)F)N=C(C(F)(F)F)C(C(SC)=O)=C1CC(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
YUBJPYNSGLJZPQ-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -2.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40439

>  <DSSTox_CID>
446

>  <DSSTox_Generic_SID>
20446

>  <DSSTox_FileID>
114_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H10Cl2N2O

>  <STRUCTURE_MolecularWeight>
233.0945

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diuron

>  <TestSubstance_CASRN>
330-54-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(3,4-dichlorophenyl)-1,1-dimethylurea

>  <STRUCTURE_SMILES>
ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl

>  <STRUCTURE_Parent_SMILES>
ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl

>  <STRUCTURE_InChI>
InChI=1/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H

>  <STRUCTURE_InChIKey>
XMTQQYYKAHVGBJ-XWKXFZRBCR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  1  0  0  0  0  0  1 V2000
   10.0823   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4944   -2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -3.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7471   -3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7361   -3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0219   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  1  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
40440

>  <DSSTox_CID>
19336

>  <DSSTox_Generic_SID>
39336

>  <DSSTox_FileID>
115_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H26O3

>  <STRUCTURE_MolecularWeight>
302.4079

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
S-Bioallethrin

>  <TestSubstance_CASRN>
28434-00-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S)-2-methyl-4-oxo-3-prop-2-en-1-ylcyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C

>  <STRUCTURE_Parent_SMILES>
O=[C@](O[C@@H](C2)C(C)=C(C2=O)CC=C)[C@H]1C(C)(C)[C@@H]1/C=C(C)/C

>  <STRUCTURE_InChI>
InChI=1/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/t14-,16+,17+/m1/s1

>  <STRUCTURE_InChIKey>
ZCVAOQKBXKSDMS-PVAVHDDUBR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 77 83  0  0  1  0  0  0  0  0  2 V2000
   15.2831  -11.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2831  -12.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4571  -12.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3036  -10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0884  -13.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6311  -11.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4571   -9.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556  -12.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0266  -14.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7815  -10.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6311  -10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6786  -16.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060  -18.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5365  -18.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6075  -15.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3809   -7.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9299   -3.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2574   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2574   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -2.6364    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5848   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556  -10.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1708  -16.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696  -19.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6311  -12.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7846  -10.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.9773    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -3.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 63  1  6  0  0  0
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 11 15  1  0  0  0  0
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 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
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 15 21  2  0  0  0  0
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 20 25  1  0  0  0  0
 20 64  1  1  0  0  0
 22 26  1  0  0  0  0
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 24 28  1  0  0  0  0
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 26 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 39 32  1  6  0  0  0
 33 40  1  0  0  0  0
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 35 42  1  1  0  0  0
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 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 47 50  1  1  0  0  0
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 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
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 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  1  0  0  0
 57 60  1  1  0  0  0
 57 58  1  0  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
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 69 70  2  0  0  0  0
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 73 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  2  0  0  0  0
 76 77  1  0  0  0  0
M  CHG  2  61   1  72  -1
M  END
>  <DSSTox_RID>
40441

>  <DSSTox_CID>
14566

>  <DSSTox_Generic_SID>
34566

>  <DSSTox_FileID>
116_TOXCST_v2c

>  <STRUCTURE_Formula>
C56H81NO15

>  <STRUCTURE_MolecularWeight>
1008.24

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex benzoate (C7H5O2)

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Emamectin benzoate

>  <TestSubstance_CASRN>
155569-91-8

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of (4?R)-4?-deoxy-4?-(methylamino)avermectin B1a, B1b, structure shown B1a, stereochem, parent [119791-41-2, 137335-79-6], ammonium, alternate CASRN [137512-74-4]

>  <STRUCTURE_ChemicalName_IUPAC>
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylammonio)-a-L-arabino-hexopyranosyl]-a-L-arabino-hexopyranoside benzoate

>  <STRUCTURE_SMILES>
O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O7)[C@H](C)O1.O=C([O-])C8=CC=CC=C8

>  <STRUCTURE_Parent_SMILES>
O=C([C@@](C=C6C)([H])[C@@]/4(O)[C@]([C@@H]6O)([H])OCC4=C/C=C/[C@@H]5C)O[C@@H](C3)C[C@@]2(O[C@@]([C@@]([H])(C)CC)([H])[C@@H](C)C=C2)O[C@]3([H])C/C=C(C)/[C@H]5O[C@H]1C[C@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@@H](NC)[C@H](C)O7)[C@H](C)O1

>  <STRUCTURE_InChI>
InChI=1/C49H75NO13.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1/fC49H76NO13.C7H5O2/h50H;/q+1;-1

>  <STRUCTURE_InChIKey>
GCKZANITAMOIAR-UAFFMPGODR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 21  0  0  0  0  0  0  0  0  1 V2000
    1.8155   -4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -3.4329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7082   -2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5124   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -3.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4517   -4.5965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -2.1373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9100   -4.1013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.3369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.1238    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
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40442

>  <DSSTox_CID>
560

>  <DSSTox_Generic_SID>
20560

>  <DSSTox_FileID>
117_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H6Cl6O3S

>  <STRUCTURE_MolecularWeight>
406.9251

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Endosulfan

>  <TestSubstance_CASRN>
115-29-7

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9], structure shown alpha-, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide

>  <STRUCTURE_SMILES>
Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RDYMFSUJUZBWLH-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    3.4563   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -0.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -5.9549    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40376

>  <DSSTox_CID>
4091

>  <DSSTox_Generic_SID>
24091

>  <DSSTox_FileID>
118_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H19NOS

>  <STRUCTURE_MolecularWeight>
189.3183

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
EPTC

>  <TestSubstance_CASRN>
759-94-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-ethyl dipropylthiocarbamate

>  <STRUCTURE_SMILES>
CCCN(CCC)C(=O)SCC

>  <STRUCTURE_Parent_SMILES>
CCCN(CCC)C(=O)SCC

>  <STRUCTURE_InChI>
InChI=1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

>  <STRUCTURE_InChIKey>
GUVLYNGULCJVDO-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    3.4563   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -0.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -5.9549    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40761

>  <DSSTox_CID>
4091

>  <DSSTox_Generic_SID>
24091

>  <DSSTox_FileID>
119_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H19NOS

>  <STRUCTURE_MolecularWeight>
189.3183

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
EPTC

>  <TestSubstance_CASRN>
759-94-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-ethyl dipropylthiocarbamate

>  <STRUCTURE_SMILES>
CCCN(CCC)C(=O)SCC

>  <STRUCTURE_Parent_SMILES>
CCCN(CCC)C(=O)SCC

>  <STRUCTURE_InChI>
InChI=1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

>  <STRUCTURE_InChIKey>
GUVLYNGULCJVDO-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 30 32  0  0  1  0  0  0  0  0  1 V2000
    3.9890   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -4.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   -4.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -6.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9785   -4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9785   -6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -8.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2603   -4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431   -3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9905   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  3  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
40443

>  <DSSTox_CID>
12667

>  <DSSTox_Generic_SID>
32667

>  <DSSTox_FileID>
120_TOXCST_v2c

>  <STRUCTURE_Formula>
C25H22ClNO3

>  <STRUCTURE_MolecularWeight>
419.9001

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Esfenvalerate

>  <TestSubstance_CASRN>
66230-04-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

>  <STRUCTURE_SMILES>
O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@H](C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)[C@@H]([C@H](C)C)C1=CC=C(Cl)C=C1

>  <STRUCTURE_InChI>
InChI=1/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/t23-,24+/m1/s1

>  <STRUCTURE_InChIKey>
NYPJDWWKZLNGGM-RPWUZVMVBW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  2 V2000
    4.6141   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.8824    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7539   -4.8715    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7539   -2.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -4.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.2206    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8936   -4.2097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -6.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.5792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8475   -6.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4   4   1   5   1  11  -1  12  -1
M  END
>  <DSSTox_RID>
40444

>  <DSSTox_CID>
12386

>  <DSSTox_Generic_SID>
32386

>  <DSSTox_FileID>
121_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H14F3N3O4

>  <STRUCTURE_MolecularWeight>
333.2632

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethalfluralin

>  <TestSubstance_CASRN>
55283-68-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

>  <STRUCTURE_SMILES>
[O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1N(CC)CC(C)=C)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PTFJIKYUEPWBMS-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    1.9820   -4.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -3.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6565   -4.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6457   -4.6205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3041   -3.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423   -3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -4.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -2.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -6.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
40445

>  <DSSTox_CID>
14573

>  <DSSTox_Generic_SID>
34573

>  <DSSTox_FileID>
122_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H18N6O6S

>  <STRUCTURE_MolecularWeight>
410.405

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethametsulfuron methyl

>  <TestSubstance_CASRN>
97780-06-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]benzoate

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OCC)=NC(NC)=N2)=O)=O)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)/f/h16,18,21H

>  <STRUCTURE_InChIKey>
ZINJLDJMHCUBIP-IZAKSHOKCK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.3378   -1.3239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -4.6452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
40446

>  <DSSTox_CID>
4085

>  <DSSTox_Generic_SID>
24085

>  <DSSTox_FileID>
123_TOXCST_v2c

>  <STRUCTURE_Formula>
C2H6ClO3P

>  <STRUCTURE_MolecularWeight>
144.494

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethephon

>  <TestSubstance_CASRN>
16672-87-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2-chloroethyl)phosphonic acid

>  <STRUCTURE_SMILES>
ClCCP(O)(=O)O

>  <STRUCTURE_Parent_SMILES>
ClCCP(O)(=O)O

>  <STRUCTURE_InChI>
InChI=1/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/f/h4-5H

>  <STRUCTURE_InChIKey>
UDPGUMQDCGORJQ-NUMVZRSTCH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    1.1476   -1.9721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -0.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -1.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40447

>  <DSSTox_CID>
14580

>  <DSSTox_Generic_SID>
34580

>  <DSSTox_FileID>
124_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H18O5S

>  <STRUCTURE_MolecularWeight>
286.344

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethofumesate

>  <TestSubstance_CASRN>
26225-79-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

>  <STRUCTURE_SMILES>
O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O

>  <STRUCTURE_Parent_SMILES>
O=S(OC2=CC1=C(C=C2)OC(OCC)C(C)1C)(C)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IRCMYGHHKLLGHV-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 12  0  0  0  0  0  0  0  0  1 V2000
    3.9423   -2.3368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -2.3050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -2.3209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -3.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40448

>  <DSSTox_CID>
12611

>  <DSSTox_Generic_SID>
32611

>  <DSSTox_FileID>
125_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H19O2PS2

>  <STRUCTURE_MolecularWeight>
242.339

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethoprop

>  <TestSubstance_CASRN>
13194-48-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-ethyl S,S-dipropyl dithiophosphate

>  <STRUCTURE_SMILES>
O=P(SCCC)(OCC)SCCC

>  <STRUCTURE_Parent_SMILES>
O=P(SCCC)(OCC)SCCC

>  <STRUCTURE_InChI>
InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

>  <STRUCTURE_InChIKey>
VJYFKVYYMZPMAB-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  6  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.0738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -2.1509    0.0000 N   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  6  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
M  END
>  <DSSTox_RID>
40451

>  <DSSTox_CID>
601

>  <DSSTox_Generic_SID>
20601

>  <DSSTox_FileID>
126_TOXCST_v2c

>  <STRUCTURE_Formula>
C3H6N2S

>  <STRUCTURE_MolecularWeight>
102.1581

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethylenethiourea

>  <TestSubstance_CASRN>
96-45-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
imidazolidine-2-thione

>  <STRUCTURE_SMILES>
S=C1NCCN1

>  <STRUCTURE_Parent_SMILES>
S=C1NCCN1

>  <STRUCTURE_InChI>
InChI=1/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H

>  <STRUCTURE_InChIKey>
PDQAZBWRQCGBEV-NUMVZRSTCH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 28  0  0  0  0  0  0  0  0  1 V2000
    7.5255   -2.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   -3.9274    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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  4 14  1  0  0  0  0
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  7 12  1  0  0  0  0
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 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40452

>  <DSSTox_CID>
14586

>  <DSSTox_Generic_SID>
34586

>  <DSSTox_FileID>
127_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H23F2NO2

>  <STRUCTURE_MolecularWeight>
359.4096

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Etoxazole

>  <TestSubstance_CASRN>
153233-91-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

>  <STRUCTURE_SMILES>
FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1

>  <STRUCTURE_Parent_SMILES>
FC2=C(C(F)=CC=C2)C1=NC(C3=C(OCC)C=C(C(C)(C)C)C=C3)CO1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IXSZQYVWNJNRAL-UHFFFAOYAV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  0  0  0  0  0  0  1 V2000
    1.6761   -0.3891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.4826    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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  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
40453

>  <DSSTox_CID>
12547

>  <DSSTox_Generic_SID>
32547

>  <DSSTox_FileID>
128_TOXCST_v2c

>  <STRUCTURE_Formula>
C5H5Cl3N2OS

>  <STRUCTURE_MolecularWeight>
247.53

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Etridiazole

>  <TestSubstance_CASRN>
2593-15-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole

>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)C1=NSC(OCC)=N1

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)C1=NSC(OCC)=N1

>  <STRUCTURE_InChI>
InChI=1/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3

>  <STRUCTURE_InChIKey>
KQTVWCSONPJJPE-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 31  0  0  0  0  0  0  0  0  1 V2000
    2.1660   -3.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -3.3598    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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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40454

>  <DSSTox_CID>
14588

>  <DSSTox_Generic_SID>
34588

>  <DSSTox_FileID>
129_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H18N2O4

>  <STRUCTURE_MolecularWeight>
374.3893

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Famoxadone

>  <TestSubstance_CASRN>
131807-57-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C2=CC=C(OC3=CC=CC=C3)C=C2)1C)N(NC4=CC=CC=C4)C1=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PCCSBWNGDMYFCW-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  1  0  0  0  0  0  1 V2000
    6.0018   -3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  1  0  0  0  0
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  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
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 10 12  2  0  0  0  0
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 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40455

>  <DSSTox_CID>
14590

>  <DSSTox_Generic_SID>
34590

>  <DSSTox_FileID>
130_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H17N3OS

>  <STRUCTURE_MolecularWeight>
311.4014

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenamidone

>  <TestSubstance_CASRN>
161326-34-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5S)-3-anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one

>  <STRUCTURE_SMILES>
O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C

>  <STRUCTURE_Parent_SMILES>
O=C1N(NC2=CC=CC=C2)C(SC)=N[C@@]([C@@]3=CC=CC=C3)1C

>  <STRUCTURE_InChI>
InChI=1/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/t17-/m0/s1

>  <STRUCTURE_InChIKey>
LMVPQMGRYSRMIW-KRWDZBQOBL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 19  0  0  0  0  0  0  0  0  1 V2000
    3.3148   -3.3239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40456

>  <DSSTox_CID>
4102

>  <DSSTox_Generic_SID>
24102

>  <DSSTox_FileID>
131_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H22NO3PS

>  <STRUCTURE_MolecularWeight>
303.3574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenamiphos

>  <TestSubstance_CASRN>
22224-92-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 3-methyl-4-(methylthio)phenyl isopropylamidophosphate

>  <STRUCTURE_SMILES>
Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC

>  <STRUCTURE_Parent_SMILES>
Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h14H

>  <STRUCTURE_InChIKey>
ZCJPOPBZHLUFHF-YHMJCDSICX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  0  0  0  0  0  0  1 V2000
    4.0302   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9918   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0302   -0.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6434    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.3077   -2.3083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  2  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 17  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
40457

>  <DSSTox_CID>
12390

>  <DSSTox_Generic_SID>
32390

>  <DSSTox_FileID>
132_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H12Cl2N2O

>  <STRUCTURE_MolecularWeight>
331.196

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenarimol

>  <TestSubstance_CASRN>
60168-88-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol

>  <STRUCTURE_SMILES>
OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl

>  <STRUCTURE_Parent_SMILES>
OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
NHOWDZOIZKMVAI-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 26  0  0  0  0  0  0  0  0  1 V2000
    6.8815   -8.4229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8937   -4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -6.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9012   -0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -4.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -6.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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  8  1  0  0  0  0
  6  7  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 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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
 15 16  1  0  0  0  0
 17 18  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DSSTox_RID>
40458

>  <DSSTox_CID>
12548

>  <DSSTox_Generic_SID>
32548

>  <DSSTox_FileID>
133_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H17ClN4

>  <STRUCTURE_MolecularWeight>
336.8181

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenbuconazole

>  <TestSubstance_CASRN>
114369-43-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile

>  <STRUCTURE_SMILES>
ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RQDJADAKIFFEKQ-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    2.7411   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -4.6156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7374   -4.6156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0777   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  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
  7  8  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
40459

>  <DSSTox_CID>
12549

>  <DSSTox_Generic_SID>
32549

>  <DSSTox_FileID>
134_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H17Cl2NO2

>  <STRUCTURE_MolecularWeight>
302.1963

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenhexamid

>  <TestSubstance_CASRN>
126833-17-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide

>  <STRUCTURE_SMILES>
O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h17H

>  <STRUCTURE_InChIKey>
VDLGAVXLJYLFDH-HCKMINDGCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 17  0  0  0  0  0  0  0  0  2 V2000
    7.5809   -4.4675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -3.3161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -3.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.3264    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9804    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1514   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599   -2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
>  <DSSTox_RID>
40460

>  <DSSTox_CID>
12613

>  <DSSTox_Generic_SID>
32613

>  <DSSTox_FileID>
135_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H12NO5PS

>  <STRUCTURE_MolecularWeight>
277.234

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenitrothion

>  <TestSubstance_CASRN>
122-14-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1

>  <STRUCTURE_Parent_SMILES>
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C(C)=C1

>  <STRUCTURE_InChI>
InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

>  <STRUCTURE_InChIKey>
ZNOLGFHPUIJIMJ-UHFFFAOYAZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 27  0  0  0  0  0  0  0  0  1 V2000
    9.5015   -8.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -7.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -7.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -9.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -8.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -5.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348   -4.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -4.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40461

>  <DSSTox_CID>
12392

>  <DSSTox_Generic_SID>
32392

>  <DSSTox_FileID>
136_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H16ClNO5

>  <STRUCTURE_MolecularWeight>
361.7763

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenoxaprop-ethyl

>  <TestSubstance_CASRN>
66441-23-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

>  <STRUCTURE_SMILES>
O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C

>  <STRUCTURE_Parent_SMILES>
O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PQKBPHSEKWERTG-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 27  0  0  0  0  0  0  0  0  1 V2000
    9.5015   -8.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40766

>  <DSSTox_CID>
12392

>  <DSSTox_Generic_SID>
32392

>  <DSSTox_FileID>
137_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H16ClNO5

>  <STRUCTURE_MolecularWeight>
361.7763

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenoxaprop-ethyl

>  <TestSubstance_CASRN>
66441-23-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

>  <STRUCTURE_SMILES>
O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C

>  <STRUCTURE_Parent_SMILES>
O=C(OCC)C(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)O2)C=C1)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PQKBPHSEKWERTG-UHFFFAOYAT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
   12.6536   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40462

>  <DSSTox_CID>
12393

>  <DSSTox_Generic_SID>
32393

>  <DSSTox_FileID>
138_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H19NO4

>  <STRUCTURE_MolecularWeight>
301.3371

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenoxycarb

>  <TestSubstance_CASRN>
72490-01-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
retired CASRN [79127-80-3]

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate

>  <STRUCTURE_SMILES>
O=C(NCCOC1=CC=C(OC2=CC=CC=C2)C=C1)OCC

>  <STRUCTURE_Parent_SMILES>
O=C(OCC)NCCOC2=CC=C(C=C2)OC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h18H

>  <STRUCTURE_InChIKey>
HJUFTIJOISQSKQ-GPQMBLKYCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 28  0  0  0  0  0  0  0  0  1 V2000
    1.3321   -5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
40414

>  <DSSTox_CID>
4002

>  <DSSTox_Generic_SID>
24002

>  <DSSTox_FileID>
139_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H23NO3

>  <STRUCTURE_MolecularWeight>
349.4229

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenpropathrin

>  <TestSubstance_CASRN>
39515-41-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C#N)c2cccc(Oc1ccccc1)c2)C3C(C)(C)C3(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
XQUXKZZNEFRCAW-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 33  0  0  0  0  0  0  0  0  1 V2000
    0.3383   -4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -4.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7844   -5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -6.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7237    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  0  0  0  0
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  5  7  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 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 31  2  0  0  0  0
 27 28  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
M  END
>  <DSSTox_RID>
40463

>  <DSSTox_CID>
12550

>  <DSSTox_Generic_SID>
32550

>  <DSSTox_FileID>
140_TOXCST_v2c

>  <STRUCTURE_Formula>
C24H27N3O4

>  <STRUCTURE_MolecularWeight>
421.4889

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
(Z,E)-Fenpyroximate

>  <TestSubstance_CASRN>
111812-58-9

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z [NOCAS]; E (Fenpryoximate) [134098-61-6]; structure shown E; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate

>  <STRUCTURE_SMILES>
O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C)(C)C)C2=CC=C(C=C2)CO/N=C/C(C(C)=N1)=C(OC3=CC=CC=C3)N1C

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
YYJNOYZRYGDPNH-MFKUBSTIBX

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
ChemicalName modified v2a; CASRN changed v2a; CASRN corrected v2b

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    7.5738   -3.4552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2139   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40464

>  <DSSTox_CID>
620

>  <DSSTox_Generic_SID>
20620

>  <DSSTox_FileID>
141_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H15O3PS2

>  <STRUCTURE_MolecularWeight>
278.3281

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenthion

>  <TestSubstance_CASRN>
55-38-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl O-[3-methyl-4-(methylthio)phenyl] thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC

>  <STRUCTURE_Parent_SMILES>
S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

>  <STRUCTURE_InChIKey>
PNVJTZOFSHSLTO-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    5.3258   -3.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -3.9924    0.0000 Sn  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  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
40465

>  <DSSTox_CID>
1409

>  <DSSTox_Generic_SID>
21409

>  <DSSTox_FileID>
142_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H16OSn

>  <STRUCTURE_MolecularWeight>
367.029

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fentin

>  <TestSubstance_CASRN>
76-87-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
triphenylstannanol

>  <STRUCTURE_SMILES>
O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

>  <STRUCTURE_Parent_SMILES>
O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

>  <STRUCTURE_InChI>
InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m/rC18H16OSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H

>  <STRUCTURE_InChIKey>
BFWMWWXRWVJXSE-OVOIUHMHCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
    4.4657   -2.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7988    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.1088   -2.3106    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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  5 10  1  0  0  0  0
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  6 13  1  0  0  0  0
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  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40466

>  <DSSTox_CID>
14609

>  <DSSTox_Generic_SID>
34609

>  <DSSTox_FileID>
143_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H4Cl2F6N4OS

>  <STRUCTURE_MolecularWeight>
437.1478

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fipronil

>  <TestSubstance_CASRN>
120068-37-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile

>  <STRUCTURE_SMILES>
NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O

>  <STRUCTURE_Parent_SMILES>
NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
ZOCSXAVNDGMNBV-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 28  0  0  0  0  0  0  0  0  1 V2000
    1.1687   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5717   -4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  2  0  0  0  0
 11 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 19  1  0  0  0  0
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 16 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  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
M  END
>  <DSSTox_RID>
40573

>  <DSSTox_CID>
14612

>  <DSSTox_Generic_SID>
34612

>  <DSSTox_FileID>
144_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H20F3NO4

>  <STRUCTURE_MolecularWeight>
383.3616

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluazifop-butyl

>  <TestSubstance_CASRN>
69806-50-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

>  <STRUCTURE_SMILES>
O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
O=C(OCCCC)C(C)OC(C=C2)=CC=C2OC1=NC=C(C=C1)C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
VAIZTNZGPYBOGF-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
structure modified v2b

$$$$



 27 28  0  0  1  0  0  0  0  0  1 V2000
   12.6849   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5234   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5234   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8280   -2.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7525   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8069   -0.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9896   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2758   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4374   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  1  0  0  0
  2  6  1  0  0  0  0
  5 24  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
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
40767

>  <DSSTox_CID>
14855

>  <DSSTox_Generic_SID>
34855

>  <DSSTox_FileID>
145_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H20F3NO4

>  <STRUCTURE_MolecularWeight>
383.3616

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluazifop-P-butyl

>  <TestSubstance_CASRN>
79241-46-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

>  <STRUCTURE_SMILES>
O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C

>  <STRUCTURE_Parent_SMILES>
O=C(OCCCC)[C@H](OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1)C

>  <STRUCTURE_InChI>
InChI=1/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/t13-/m1/s1

>  <STRUCTURE_InChIKey>
VAIZTNZGPYBOGF-CYBMUJFWBN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 30  0  0  0  0  0  0  0  0  2 V2000
    4.5339   -3.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3974   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -3.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -1.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -0.4957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5565   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565   -3.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9539   -1.9586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.5565    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -4.5702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4321   -5.8759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3923   -3.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   -4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -5.7067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -3.4337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0904   -5.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -3.2765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -5.5495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0538    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
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  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
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  4  16   1  17  -1  19   1  20  -1
M  END
>  <DSSTox_RID>
40468

>  <DSSTox_CID>
12551

>  <DSSTox_Generic_SID>
32551

>  <DSSTox_FileID>
146_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H4Cl2F6N4O4

>  <STRUCTURE_MolecularWeight>
465.0917

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluazinam

>  <TestSubstance_CASRN>
79622-59-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

>  <STRUCTURE_SMILES>
ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h23H

>  <STRUCTURE_InChIKey>
UZCGKGPEKUCDTF-MPIMZMORCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 20  0  0  0  0  0  0  0  0  1 V2000
    2.2912   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -1.9897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.6572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -6.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -3.9432    0.0000 N   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  3  0  0  0  0
M  END
>  <DSSTox_RID>
40470

>  <DSSTox_CID>
12398

>  <DSSTox_Generic_SID>
32398

>  <DSSTox_FileID>
147_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H6F2N2O2

>  <STRUCTURE_MolecularWeight>
248.185

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fludioxonil

>  <TestSubstance_CASRN>
131341-86-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

>  <STRUCTURE_SMILES>
FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N

>  <STRUCTURE_Parent_SMILES>
FC3(F)OC(C(O3)=CC=C2)=C2C1=CNC=C1C#N

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
MUJOIMFVNIBMKC-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
    9.3736   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -2.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5004   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -3.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6657   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6657   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8054    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -3.9185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1513   -5.7752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -6.0698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2130    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  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
>  <DSSTox_RID>
40471

>  <DSSTox_CID>
12552

>  <DSSTox_Generic_SID>
32552

>  <DSSTox_FileID>
148_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H13F4N3O2S

>  <STRUCTURE_MolecularWeight>
363.3305

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flufenacet

>  <TestSubstance_CASRN>
142459-58-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-fluorophenyl)-N-isopropyl-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

>  <STRUCTURE_SMILES>
O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(COC2=NN=C(C(F)(F)F)S2)N(C(C)C)C1=CC=C(F)C=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IANUJLZYFUDJIH-UHFFFAOYAX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 28  0  0  0  0  0  0  0  0  1 V2000
    5.3329   -4.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -5.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6436   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 26  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  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 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40472

>  <DSSTox_CID>
14618

>  <DSSTox_Generic_SID>
34618

>  <DSSTox_FileID>
149_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H13ClF4N2O4

>  <STRUCTURE_MolecularWeight>
408.732

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flufenpyr-ethyl

>  <TestSubstance_CASRN>
188489-07-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate

>  <STRUCTURE_SMILES>
ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(F)=C(N2N=CC(C(F)(F)F)=C(C)C2=O)C=C1OCC(OCC)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
DNUAYCRATWAJQE-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  2 V2000
    2.6400   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -5.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -5.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.3128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9568   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6337   -6.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818   -3.4635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -2.1323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -4.7948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -6.9270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  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  9  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 26  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 15  2  0  0  0  0
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 15 22  1  0  0  0  0
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 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  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
 26 27  1  0  0  0  0
M  CHG  4  16   1  17  -1  19   1  20  -1
M  END
>  <DSSTox_RID>
40473

>  <DSSTox_CID>
12553

>  <DSSTox_Generic_SID>
32553

>  <DSSTox_FileID>
150_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H12ClF4N3O4

>  <STRUCTURE_MolecularWeight>
421.7308

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flumetralin

>  <TestSubstance_CASRN>
62924-70-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2-chloro-6-fluorobenzyl)-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

>  <STRUCTURE_SMILES>
ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PWNAWOCHVWERAR-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  0  0  0  0  0  0  1 V2000
    3.4438    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2800   -5.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
40474

>  <DSSTox_CID>
12615

>  <DSSTox_Generic_SID>
32615

>  <DSSTox_FileID>
151_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H9F2N5O2S

>  <STRUCTURE_MolecularWeight>
325.294

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flumetsulam

>  <TestSubstance_CASRN>
98967-40-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2,6-difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

>  <STRUCTURE_SMILES>
FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O

>  <STRUCTURE_Parent_SMILES>
FC1=CC=CC(F)=C1NS(=O)(C3=NN2C=CC(C)=NC2=N3)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RXCPQSJAVKGONC-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 31  0  0  0  0  0  0  0  0  1 V2000
    4.4691   -2.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3726   -3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -4.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.0502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 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
M  END
>  <DSSTox_RID>
40475

>  <DSSTox_CID>
12554

>  <DSSTox_Generic_SID>
32554

>  <DSSTox_FileID>
152_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H23ClFNO5

>  <STRUCTURE_MolecularWeight>
423.8624

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flumiclorac-pentyl

>  <TestSubstance_CASRN>
87546-18-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentyl [2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-4-fluorophenoxy]acetate

>  <STRUCTURE_SMILES>
O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F

>  <STRUCTURE_Parent_SMILES>
O=C(C3=C2CCCC3)N(C2=O)C1=CC(OCC(OCCCCC)=O)=C(Cl)C=C1F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IRECWLYBCAZIJM-UHFFFAOYAY

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 29  0  0  0  0  0  0  0  0  1 V2000
    5.6764   -8.0648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3337   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -5.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -4.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -3.4431    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
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  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 26  1  0  0  0  0
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 21 22  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
M  END
>  <DSSTox_RID>
40476

>  <DSSTox_CID>
12555

>  <DSSTox_Generic_SID>
32555

>  <DSSTox_FileID>
153_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H15FN2O4

>  <STRUCTURE_MolecularWeight>
354.3318

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flumioxazin

>  <TestSubstance_CASRN>
103361-09-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(7-fluoro-3-oxo-4-prop-2-yn-1-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O

>  <STRUCTURE_Parent_SMILES>
FC1=CC(OCC2=O)=C(N2CC#C)C=C1N3C(C4=C(CCCC4)C3=O)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
FOUWCSDKDDHKQP-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    2.3025   -0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7562   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40477

>  <DSSTox_CID>
628

>  <DSSTox_Generic_SID>
20628

>  <DSSTox_FileID>
154_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H11F3N2O

>  <STRUCTURE_MolecularWeight>
232.2023

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluometuron

>  <TestSubstance_CASRN>
2164-17-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

>  <STRUCTURE_SMILES>
O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h14H

>  <STRUCTURE_InChIKey>
RZILCCPWPBTYDO-YHMJCDSICM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 32 35  0  0  0  0  0  0  0  0  1 V2000
    6.6634   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -4.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6590   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.6469   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6449   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9712   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386   -5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386   -3.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -5.7555    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 16  1  0  0  0  0
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  3  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 30  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
40478

>  <DSSTox_CID>
14625

>  <DSSTox_Generic_SID>
34625

>  <DSSTox_FileID>
155_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H16ClFN4O5

>  <STRUCTURE_MolecularWeight>
458.8269

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluoxastrobin

>  <TestSubstance_CASRN>
361377-29-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(E)-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime

>  <STRUCTURE_SMILES>
ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(OC2=NC=NC(OC3=C(\C(C4=NOCCO4)=N/OC)C=CC=C3)=C2F)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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/b26-18+

>  <STRUCTURE_InChIKey>
UFEODZBUAFNAEU-NLRVBDNBBQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    3.4669   -1.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -3.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -5.2933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -3.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -5.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40479

>  <DSSTox_CID>
14627

>  <DSSTox_Generic_SID>
34627

>  <DSSTox_FileID>
156_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H5Cl2FN2O3

>  <STRUCTURE_MolecularWeight>
255.0306

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluroxypyr

>  <TestSubstance_CASRN>
69377-81-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid

>  <STRUCTURE_SMILES>
NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl

>  <STRUCTURE_Parent_SMILES>
NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/f/h13H,11H2

>  <STRUCTURE_InChIKey>
MEFQWPUMEMWTJP-VMIOWZCSCG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  1 V2000
    3.4765   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -5.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -4.0101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8576   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1699   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  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  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
 17 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
M  END
>  <DSSTox_RID>
40334

>  <DSSTox_CID>
14303

>  <DSSTox_Generic_SID>
34303

>  <DSSTox_FileID>
157_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H21Cl2FN2O3

>  <STRUCTURE_MolecularWeight>
367.2432

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluroxypyr-meptyl

>  <TestSubstance_CASRN>
81406-37-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate

>  <STRUCTURE_SMILES>
FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1

>  <STRUCTURE_Parent_SMILES>
FC1=C(Cl)C(N)=C(Cl)C(OCC(OC(C)CCCCCC)=O)=N1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h19H2

>  <STRUCTURE_InChIKey>
OLZQTUCTGLHFTQ-SDRQFZCRCA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  0  0  0  0  0  0  1 V2000
    7.3097   -2.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -3.2916    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -0.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -1.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -4.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -6.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -6.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -8.6053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
40480

>  <DSSTox_CID>
4235

>  <DSSTox_Generic_SID>
24235

>  <DSSTox_FileID>
158_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H15F2N3Si

>  <STRUCTURE_MolecularWeight>
315.3927

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flusilazole

>  <TestSubstance_CASRN>
85509-19-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole

>  <STRUCTURE_SMILES>
C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
FQKUGOMFVDPBIZ-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 27  0  0  0  0  0  0  0  0  1 V2000
   11.8861   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0330   -2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -1.9940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854   -4.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -4.6528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -1.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -3.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -3.9881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 25  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
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  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
M  END
>  <DSSTox_RID>
40481

>  <DSSTox_CID>
12556

>  <DSSTox_Generic_SID>
32556

>  <DSSTox_FileID>
159_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H15ClFN3O3S2

>  <STRUCTURE_MolecularWeight>
403.8793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluthiacet-methyl

>  <TestSubstance_CASRN>
117337-19-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)thio]acetate

>  <STRUCTURE_SMILES>
O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC

>  <STRUCTURE_Parent_SMILES>
O=C(CSC1=C(Cl)C=C(F)C(/N=C(SC3=O)/N2N3CCCC2)=C1)OC

>  <STRUCTURE_InChI>
InChI=1/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-

>  <STRUCTURE_InChIKey>
ZCNQYNHDVRPZIH-JXAWBTAJBF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    2.2909   -5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -7.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -5.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -8.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -6.8176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -9.1453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -1.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  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
M  END
>  <DSSTox_RID>
40482

>  <DSSTox_CID>
4109

>  <DSSTox_Generic_SID>
24109

>  <DSSTox_FileID>
160_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H16F3NO2

>  <STRUCTURE_MolecularWeight>
323.3096

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flutolanil

>  <TestSubstance_CASRN>
66332-96-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide

>  <STRUCTURE_SMILES>
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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)/f/h21H

>  <STRUCTURE_InChIKey>
PTCGDEVVHUXTMP-PKSOQXRJCK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.9479   -4.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7411   -2.9914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  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
M  END
>  <DSSTox_RID>
40483

>  <DSSTox_CID>
1385

>  <DSSTox_Generic_SID>
21385

>  <DSSTox_FileID>
161_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H4Cl3NO2S

>  <STRUCTURE_MolecularWeight>
296.5576

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Folpet

>  <TestSubstance_CASRN>
133-07-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

>  <STRUCTURE_InChIKey>
HKIOYBQGHSTUDB-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 32  0  0  0  0  0  0  0  0  1 V2000
    5.7606   -5.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -6.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -6.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -6.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522   -4.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522   -5.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -5.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086   -6.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -5.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -7.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -9.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  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  2  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
 29 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
40536

>  <DSSTox_CID>
14753

>  <DSSTox_Generic_SID>
34753

>  <DSSTox_FileID>
162_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H20N6O7S

>  <STRUCTURE_MolecularWeight>
452.4417

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Foramsulfuron

>  <TestSubstance_CASRN>
173159-57-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide

>  <STRUCTURE_SMILES>
O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1

>  <STRUCTURE_Parent_SMILES>
O=C(NS(=O)(C2=C(C(N(C)C)=O)C=CC(NC=O)=C2)=O)NC1=NC(OC)=CC(OC)=N1

>  <STRUCTURE_InChI>
InChI=1/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)/f/h18,21-22H

>  <STRUCTURE_InChIKey>
PXDNXJSDGQBLKS-PCCCEYSUCF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 18  0  0  0  0  0  0  0  0  1 V2000
    4.5978   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496   -3.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -3.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141   -1.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -3.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40484

>  <DSSTox_CID>
14634

>  <DSSTox_Generic_SID>
34634

>  <DSSTox_FileID>
163_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H10ClN3O

>  <STRUCTURE_MolecularWeight>
247.6803

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Forchlorfenuron

>  <TestSubstance_CASRN>
68157-60-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(2-chloropyridin-4-yl)-3-phenylurea

>  <STRUCTURE_SMILES>
O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=CC=CC=C2)NC1=CC(Cl)=NC=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h15-16H

>  <STRUCTURE_InChIKey>
GPXLRLUVLMHHIK-LUXCBXFACD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    2.3123   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -5.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -5.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264   -3.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -5.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -3.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3689   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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
M  END
>  <DSSTox_RID>
40485

>  <DSSTox_CID>
12405

>  <DSSTox_Generic_SID>
32405

>  <DSSTox_FileID>
164_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H15N3O2

>  <STRUCTURE_MolecularWeight>
221.2557

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Formetanate hydrochloride

>  <TestSubstance_CASRN>
23422-53-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [22259-30-9]

>  <STRUCTURE_ChemicalName_IUPAC>
3-{[(1E)-(dimethylamino)methylene]amino}phenyl methylcarbamate

>  <STRUCTURE_SMILES>
O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NC)OC1=CC=CC(/N=C/N(C)C)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/b13-8+/f/h12H

>  <STRUCTURE_InChIKey>
RMFNNCGOSPBBAD-GDMRNGPFDV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    3.4289   -2.1235    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1548   -2.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525   -4.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -5.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40597

>  <DSSTox_CID>
14930

>  <DSSTox_Generic_SID>
34930

>  <DSSTox_FileID>
165_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H18NO3PS2

>  <STRUCTURE_MolecularWeight>
283.3479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fosthiazate

>  <TestSubstance_CASRN>
98886-44-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate

>  <STRUCTURE_SMILES>
O=P(SC(C)CC)(N(CCS1)C1=O)OCC

>  <STRUCTURE_Parent_SMILES>
O=P(SC(C)CC)(N(CCS1)C1=O)OCC

>  <STRUCTURE_InChI>
InChI=1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

>  <STRUCTURE_InChIKey>
DUFVKSUJRWYZQP-UHFFFAOYAY

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    3.8198   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -3.9902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5992   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992   -2.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8996   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1158   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -6.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4544   -5.3392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  2  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40486

>  <DSSTox_CID>
14650

>  <DSSTox_Generic_SID>
34650

>  <DSSTox_FileID>
166_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H15ClN6O7S

>  <STRUCTURE_MolecularWeight>
434.8122

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Halosulfuron-methyl

>  <TestSubstance_CASRN>
100784-20-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

>  <STRUCTURE_SMILES>
O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=NC(OC)=CC(OC)=N2)NS(C1=C(C(OC)=O)C(Cl)=NN1C)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/f/h17,19H

>  <STRUCTURE_InChIKey>
FMGZEUWROYGLAY-FQFUPTBWCS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    0.7901   -2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -4.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -2.6756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9785   -6.6620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40487

>  <DSSTox_CID>
14653

>  <DSSTox_Generic_SID>
34653

>  <DSSTox_FileID>
167_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H17Cl2N3O

>  <STRUCTURE_MolecularWeight>
314.2103

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexaconazole

>  <TestSubstance_CASRN>
79983-71-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of 2R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

>  <STRUCTURE_SMILES>
ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(Cl)=CC=C1C(CCCC)(O)CN2C=NC=N2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
STMIIPIFODONDC-UHFFFAOYAV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 19  0  0  0  0  0  0  0  0  1 V2000
    2.3179   -3.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -3.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -5.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -5.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046   -3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046   -5.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
40488

>  <DSSTox_CID>
4145

>  <DSSTox_Generic_SID>
24145

>  <DSSTox_FileID>
168_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H20N4O2

>  <STRUCTURE_MolecularWeight>
252.3128

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexazinone

>  <TestSubstance_CASRN>
51235-04-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione

>  <STRUCTURE_SMILES>
O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C

>  <STRUCTURE_Parent_SMILES>
O=C2/N=C(\N(C)C(=O)N2C1CCCCC1)N(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
CAWXEEYDBZRFPE-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 25  0  0  1  0  0  0  0  0  1 V2000
    6.3391   -3.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.8509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497   -3.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -5.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -3.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -6.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0975   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0975   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  1  0  0  0
  6 10  1  6  0  0  0
  7 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40489

>  <DSSTox_CID>
4299

>  <DSSTox_Generic_SID>
24299

>  <DSSTox_FileID>
169_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H21ClN2O2S

>  <STRUCTURE_MolecularWeight>
352.8788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexythiazox

>  <TestSubstance_CASRN>
78587-05-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

>  <STRUCTURE_SMILES>
C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3

>  <STRUCTURE_Parent_SMILES>
C[C@H]2[C@@H](SC(=O)N2C(=O)NC1CCCCC1)c3ccc(Cl)cc3

>  <STRUCTURE_InChI>
InChI=1/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)/t11-,15+/m0/s1/f/h19H

>  <STRUCTURE_InChIKey>
XGWIJUOSCAQSSV-YSMOHUGXDF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    3.4492   -3.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40304

>  <DSSTox_CID>
14227

>  <DSSTox_Generic_SID>
34227

>  <DSSTox_FileID>
170_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H23NO3

>  <STRUCTURE_MolecularWeight>
229.3159

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Icaridin

>  <TestSubstance_CASRN>
119515-38-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of 1R,S and 2R,S stereoisomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate

>  <STRUCTURE_SMILES>
O=C(OC(C)CC)N1C(CCO)CCCC1

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C)CC)N1C(CCO)CCCC1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QLHULAHOXSSASE-UHFFFAOYAQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    5.7691   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -4.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -4.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -4.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -6.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -4.0209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  7 12  2  0  0  0  0
  8 16  2  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 15  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40490

>  <DSSTox_CID>
4151

>  <DSSTox_Generic_SID>
24151

>  <DSSTox_FileID>
171_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H14Cl2N2O

>  <STRUCTURE_MolecularWeight>
297.1798

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazalil

>  <TestSubstance_CASRN>
35554-44-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

>  <STRUCTURE_SMILES>
Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2

>  <STRUCTURE_Parent_SMILES>
Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PZBPKYOVPCNPJY-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    4.6596   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -5.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -6.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -7.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -7.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -4.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -9.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -2.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -7.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -4.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308   -8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543   -8.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -5.8452    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40491

>  <DSSTox_CID>
14664

>  <DSSTox_Generic_SID>
34664

>  <DSSTox_FileID>
172_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H19N3O4

>  <STRUCTURE_MolecularWeight>
305.3291

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazamox

>  <TestSubstance_CASRN>
114311-32-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid

>  <STRUCTURE_SMILES>
O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C

>  <STRUCTURE_Parent_SMILES>
O=C1NC(C2=NC=C(COC)C=C2C(O)=O)=NC(C)1C(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h17,19H

>  <STRUCTURE_InChIKey>
NUPJIGQFXCQJBK-FQFUPTBWCR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    2.1020   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -2.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -4.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -4.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685   -3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -1.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -5.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40323

>  <DSSTox_CID>
14270

>  <DSSTox_Generic_SID>
34270

>  <DSSTox_FileID>
173_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H17N3O3

>  <STRUCTURE_MolecularWeight>
275.3031

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazapic

>  <TestSubstance_CASRN>
104098-48-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S stereoisomers, structure shown without stereochem, tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid

>  <STRUCTURE_SMILES>
O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(C)=CN=C1C2=NC(C(C(C)C)(C)N2)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h17-18H

>  <STRUCTURE_InChIKey>
PVSGXWMWNRGTKE-JLGFQASFCX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 20  0  0  0  0  0  0  0  0  1 V2000
    3.9871   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -1.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -4.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -4.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -5.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -1.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1119   -4.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -5.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -6.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -4.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
40492

>  <DSSTox_CID>
14665

>  <DSSTox_Generic_SID>
34665

>  <DSSTox_FileID>
174_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H15N3O3

>  <STRUCTURE_MolecularWeight>
261.2765

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazapyr

>  <TestSubstance_CASRN>
81334-34-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid

>  <STRUCTURE_SMILES>
O=C1NC(C2=NC=CC=C2C(O)=O)=NC(C)1C(C)C

>  <STRUCTURE_Parent_SMILES>
O=C1NC(C2=NC=CC=C2C(O)=O)=NC(C)1C(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h15,17H

>  <STRUCTURE_InChIKey>
CLQMBPJKHLGMQK-KJQBJTEXCK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 25  0  0  0  0  0  0  0  0  1 V2000
    5.7198   -3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -5.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8622   -4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8719   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1521   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057   -4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -6.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40493

>  <DSSTox_CID>
4152

>  <DSSTox_Generic_SID>
24152

>  <DSSTox_FileID>
175_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H17N3O3

>  <STRUCTURE_MolecularWeight>
311.3352

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazaquin

>  <TestSubstance_CASRN>
81335-37-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid

>  <STRUCTURE_SMILES>
OC(=O)c2cc3ccccc3nc2C=1NC(=O)C(C)(N=1)C(C)C

>  <STRUCTURE_Parent_SMILES>
OC(=O)c2cc3ccccc3nc2C=1NC(=O)C(C)(N=1)C(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h19,21H

>  <STRUCTURE_InChIKey>
CABMTIJINOIHOD-PXPUHDKACS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    1.9871   -3.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -3.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -5.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -4.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -6.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -5.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4379   -7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -6.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  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
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40494

>  <DSSTox_CID>
4287

>  <DSSTox_Generic_SID>
24287

>  <DSSTox_FileID>
176_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H19N3O3

>  <STRUCTURE_MolecularWeight>
289.3297

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imazethapyr

>  <TestSubstance_CASRN>
81335-77-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem, tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid

>  <STRUCTURE_SMILES>
OC(=O)c2cc(cnc2C=1NC(=O)C(C)(N=1)C(C)C)CC

>  <STRUCTURE_Parent_SMILES>
OC(=O)c2cc(cnc2C=1NC(=O)C(C)(N=1)C(C)C)CC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h17,19H

>  <STRUCTURE_InChIKey>
XVOKUMIPKHGGTN-FQFUPTBWCS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 18  0  0  0  0  0  0  0  0  2 V2000
    7.1941   -2.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537   -0.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -2.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -4.1874    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4464   -4.5888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2031   -5.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <DSSTox_RID>
40495

>  <DSSTox_CID>
12442

>  <DSSTox_Generic_SID>
32442

>  <DSSTox_FileID>
177_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H10ClN5O2

>  <STRUCTURE_MolecularWeight>
255.661

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imidacloprid

>  <TestSubstance_CASRN>
138261-41-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers, alternate CASRN [105827-78-9]

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine

>  <STRUCTURE_SMILES>
ClC(C=C2)=NC=C2CN1/C(NCC1)=N/[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
ClC(C=C2)=NC=C2CN1/C(NCC1)=N/[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h11H/b13-9+

>  <STRUCTURE_InChIKey>
YWTYJOPNNQFBPC-DLSJENCCDA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 36 39  0  0  1  0  0  0  0  0  1 V2000
    5.6108   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818   -5.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -5.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -5.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -3.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -4.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3263   -8.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -6.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266   -7.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0850   -8.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555   -3.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092   -7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511   -7.7956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   -7.1170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8725   -9.5996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -3.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9429   -8.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1250   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7513   -8.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0988   -4.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  1  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 18  1  0  0  0  0
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 11 28  1  0  0  0  0
 12 21  2  0  0  0  0
 12 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
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 14 26  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 30  2  0  0  0  0
 18 27  2  0  0  0  0
 19 29  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 33  1  0  0  0  0
 29 32  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
40496

>  <DSSTox_CID>
12690

>  <DSSTox_Generic_SID>
32690

>  <DSSTox_FileID>
178_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H17ClF3N3O7

>  <STRUCTURE_MolecularWeight>
527.8345

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Indoxacarb

>  <TestSubstance_CASRN>
173584-44-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate

>  <STRUCTURE_SMILES>
O=C(N(C(C=C4)=CC=C4OC(F)(F)F)C(OC)=O)N1N=C(C(C=CC(Cl)=C3)=C3C2)[C@@]2([C@](OC)=O)OC1

>  <STRUCTURE_Parent_SMILES>
O=C(N(C(C=C4)=CC=C4OC(F)(F)F)C(OC)=O)N1N=C(C(C=CC(Cl)=C3)=C3C2)[C@@]2([C@](OC)=O)OC1

>  <STRUCTURE_InChI>
InChI=1/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/t21-/m0/s1

>  <STRUCTURE_InChIKey>
VBCVPMMZEGZULK-NRFANRHFBE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 28  0  0  0  0  0  0  0  0  2 V2000
    7.3848   -7.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -5.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -7.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -7.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2023   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -7.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -9.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7512   -9.8464    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6639   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -2.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7981   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083   -2.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083   -3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7981   -0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667   -4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2  14  -1  28   1
M  END
>  <DSSTox_RID>
40497

>  <DSSTox_CID>
14673

>  <DSSTox_Generic_SID>
34673

>  <DSSTox_FileID>
179_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H13IN5NaO6S

>  <STRUCTURE_MolecularWeight>
529.2422

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Iodosulfuron-methyl-sodium

>  <TestSubstance_CASRN>
144550-36-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium {[5-iodo-2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(S(=O)([N-]C(NC2=NC(OC)=NC(C)=N2)=O)=O)C=C(I)C=C1.[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O)C=C(I)C=C1

>  <STRUCTURE_InChI>
InChI=1/C14H14IN5O6S.Na/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);/q;+1/p-1/fC14H13IN5O6S.Na/h18H;/q-1;m

>  <STRUCTURE_InChIKey>
JUJFQMPKBJPSFZ-VMSZTUBMCA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    6.7359   -2.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -2.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -4.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -4.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -4.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1907   -4.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -6.3277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832   -4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40498

>  <DSSTox_CID>
4154

>  <DSSTox_Generic_SID>
24154

>  <DSSTox_FileID>
180_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H13Cl2N3O3

>  <STRUCTURE_MolecularWeight>
330.1666

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Iprodione

>  <TestSubstance_CASRN>
36734-19-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide

>  <STRUCTURE_SMILES>
O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C

>  <STRUCTURE_Parent_SMILES>
O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h16H

>  <STRUCTURE_InChIKey>
ONUFESLQCSAYKA-WYUMXYHSCC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    5.4625   -4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -5.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -5.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -3.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -3.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -3.4582    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -4.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -2.8098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -6.0421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6456   -3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -2.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
40499

>  <DSSTox_CID>
14676

>  <DSSTox_Generic_SID>
34676

>  <DSSTox_FileID>
181_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H17ClN3O3PS

>  <STRUCTURE_MolecularWeight>
313.7413

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isazofos

>  <TestSubstance_CASRN>
42509-80-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-(5-chloro-1-isopropyl-1H-1,2,4-triazol-3-yl) O,O-diethyl thiophosphate

>  <STRUCTURE_SMILES>
S=P(OCC)(OCC)OC1=NN(C(C)C)C(Cl)=N1

>  <STRUCTURE_Parent_SMILES>
S=P(OCC)(OCC)OC1=NN(C(C)C)C(Cl)=N1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
XRHGWAGWAHHFLF-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
    3.4613   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8055   -3.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -2.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908   -5.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -3.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -6.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -6.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -7.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095   -5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40500

>  <DSSTox_CID>
4159

>  <DSSTox_Generic_SID>
24159

>  <DSSTox_FileID>
182_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H24N2O4

>  <STRUCTURE_MolecularWeight>
332.3942

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isoxaben

>  <TestSubstance_CASRN>
82558-50-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[3-(1-ethyl-1-methylpropyl)isoxazol-5-yl]-2,6-dimethoxybenzamide

>  <STRUCTURE_SMILES>
CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2

>  <STRUCTURE_Parent_SMILES>
CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2

>  <STRUCTURE_InChI>
InChI=1/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)/f/h19H

>  <STRUCTURE_InChIKey>
PMHURSZHKKJGBM-LILDFLRNCJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 26  0  0  0  0  0  0  0  0  1 V2000
    3.8402   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -5.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -1.3345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005   -5.9811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -4.1666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -6.4804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  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
>  <DSSTox_RID>
40519

>  <DSSTox_CID>
14723

>  <DSSTox_Generic_SID>
34723

>  <DSSTox_FileID>
183_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H12F3NO4S

>  <STRUCTURE_MolecularWeight>
359.3203

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isoxaflutole

>  <TestSubstance_CASRN>
141112-29-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(5-cyclopropylisoxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone

>  <STRUCTURE_SMILES>
O=C(C3=C(S(=O)(C)=O)C=C(C(F)(F)F)C=C3)C1=C(C2CC2)ON=C1

>  <STRUCTURE_Parent_SMILES>
O=C(C3=C(S(=O)(C)=O)C=C(C(F)(F)F)C=C3)C1=C(C2CC2)ON=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OYIKARCXOQLFHF-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 32  0  0  0  0  0  0  0  0  2 V2000
    3.4627   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -2.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -5.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -9.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627  -10.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -9.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738  -10.5641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7399  -10.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136  -11.2097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -9.3786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943  -11.7379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.5823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.9250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
>  <DSSTox_RID>
40501

>  <DSSTox_CID>
4160

>  <DSSTox_Generic_SID>
24160

>  <DSSTox_FileID>
184_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H15ClF3NO7

>  <STRUCTURE_MolecularWeight>
461.7731

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lactofen

>  <TestSubstance_CASRN>
77501-63-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

>  <STRUCTURE_SMILES>
Clc2cc(ccc2Oc1cc(C(=O)OC(C)C(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
Clc2cc(ccc2Oc1cc(C(=O)OC(C)C(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
CONWAEURSVPLRM-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  1  0  0  0  0  0  1 V2000
    1.1740   -3.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -3.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -5.2881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -3.9766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -1.3009    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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <DSSTox_RID>
40502

>  <DSSTox_CID>
686

>  <DSSTox_Generic_SID>
20686

>  <DSSTox_FileID>
185_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H6Cl6

>  <STRUCTURE_MolecularWeight>
290.8298

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lindane

>  <TestSubstance_CASRN>
58-89-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
lindane (gamma-HCH), stereochem, same 2D structure alpha-HCH [319-84-6], beta-HCH [319-85-7], delta-HCH [319-86-8], epsilon-HCH [6108-10-7], zeta-HCH or iota-HCH [6108-11-8], eta-HCH  [6108-12-9], theta-HCH [6108-13-0]

>  <STRUCTURE_ChemicalName_IUPAC>
(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane

>  <STRUCTURE_SMILES>
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl

>  <STRUCTURE_Parent_SMILES>
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl

>  <STRUCTURE_InChI>
InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

>  <STRUCTURE_InChIKey>
JLYXXMFPNIAWKQ-GNIYUCBRBU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    5.8018   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -2.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -3.9867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9606   -2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40503

>  <DSSTox_CID>
4163

>  <DSSTox_Generic_SID>
24163

>  <DSSTox_FileID>
186_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H10Cl2N2O2

>  <STRUCTURE_MolecularWeight>
249.0939

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Linuron

>  <TestSubstance_CASRN>
330-55-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N'-(3,4-dichlorophenyl)-N-methoxy-N-methylurea

>  <STRUCTURE_SMILES>
Clc1ccc(NC(=O)N(C)OC)cc1Cl

>  <STRUCTURE_Parent_SMILES>
Clc1ccc(NC(=O)N(C)OC)cc1Cl

>  <STRUCTURE_InChI>
InChI=1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H

>  <STRUCTURE_InChIKey>
XKJMBINCVNINCA-XWKXFZRBCI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 18  0  0  0  0  0  0  0  0  1 V2000
    2.3016   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -3.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.3161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -6.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -5.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40504

>  <DSSTox_CID>
790

>  <DSSTox_Generic_SID>
20790

>  <DSSTox_FileID>
187_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H19O7PS

>  <STRUCTURE_MolecularWeight>
314.2924

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Malaoxon

>  <TestSubstance_CASRN>
1634-78-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
diethyl 2-[(dimethoxyphosphoryl)thio]succinate

>  <STRUCTURE_SMILES>
O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC

>  <STRUCTURE_Parent_SMILES>
O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WSORODGWGUUOBO-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 18  0  0  0  0  0  0  0  0  1 V2000
    2.3016   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -3.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.3161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -5.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -6.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -5.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40505

>  <DSSTox_CID>
791

>  <DSSTox_Generic_SID>
20791

>  <DSSTox_FileID>
188_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H19O6PS2

>  <STRUCTURE_MolecularWeight>
330.358

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Malathion

>  <TestSubstance_CASRN>
121-75-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate

>  <STRUCTURE_SMILES>
O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC

>  <STRUCTURE_Parent_SMILES>
O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
JXSJBGJIGXNWCI-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  8  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
40506

>  <DSSTox_CID>
792

>  <DSSTox_Generic_SID>
20792

>  <DSSTox_FileID>
189_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H4N2O2

>  <STRUCTURE_MolecularWeight>
112.0868

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Maleic hydrazide

>  <TestSubstance_CASRN>
123-33-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dihydropyridazine-3,6-dione

>  <STRUCTURE_SMILES>
O=C1C=CC(=O)NN1

>  <STRUCTURE_Parent_SMILES>
O=C1C=CC(=O)NN1

>  <STRUCTURE_InChI>
InChI=1/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)/f/h5-6H

>  <STRUCTURE_InChIKey>
BGRDGMRNKXEXQD-JYEHRPOACL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 18  0  0  0  0  0  0  0  0  2 V2000
    9.3262   -1.5295    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    4.5232   -3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -2.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -4.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -5.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -7.0879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -5.9222    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    4.5232   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.1585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -1.3057    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.6528   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -4.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -5.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -6.9294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -5.7823    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.1471    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
    1.9772   -1.1471    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    9.2609   -4.2901    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  6   1   2   8  -1  11  -1  18  -1  21  -1  22   2
M  END
>  <DSSTox_RID>
40507

>  <DSSTox_CID>
14695

>  <DSSTox_Generic_SID>
34695

>  <DSSTox_FileID>
190_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H12MnN4S8Zn

>  <STRUCTURE_MolecularWeight>
541.0747

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mancozeb

>  <TestSubstance_CASRN>
8018-01-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
manganese(2+) ethane-1,2-diylbis(dithiocarbamate) zinc ethane-1,2-diylbis(dithiocarbamate)

>  <STRUCTURE_SMILES>
S=C([S-])NCCNC([S-])=S.S=C([S-])NCCNC([S-])=S.[Zn+2].[Mn+2]

>  <STRUCTURE_InChI>
InChI=1/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4/f2C4H6N2S4.Mn.Zn/h2*5-6H;;/q2*-2;2m

>  <STRUCTURE_InChIKey>
CHNQZRKUZPNOOH-VGDPIMQHCF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11  9  0  0  0  0  0  0  0  0  2 V2000
    1.1542   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1291    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -1.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -1.4609    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.9171   -3.4545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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  2  0  0  0  0
M  CHG  3   2  -1   9  -1  11   2
M  END
>  <DSSTox_RID>
40508

>  <DSSTox_CID>
794

>  <DSSTox_Generic_SID>
20794

>  <DSSTox_FileID>
191_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H6MnN2S4

>  <STRUCTURE_MolecularWeight>
265.3019

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Maneb

>  <TestSubstance_CASRN>
12427-38-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
manganese(2+) ethane-1,2-diylbis(dithiocarbamate)

>  <STRUCTURE_SMILES>
[Mn+2].[S-]C(=S)NCCNC(=S)[S-]

>  <STRUCTURE_InChI>
InChI=1/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Mn/h5-6H;/q-2;m

>  <STRUCTURE_InChIKey>
YKSNLCVSTHTHJA-QWYVYJHGCE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    2.3223   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -1.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -3.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -3.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40335

>  <DSSTox_CID>
4195

>  <DSSTox_Generic_SID>
24195

>  <DSSTox_FileID>
192_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H9ClO3

>  <STRUCTURE_MolecularWeight>
200.619

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MCPA

>  <TestSubstance_CASRN>
94-74-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(4-chloro-2-methylphenoxy)acetic acid

>  <STRUCTURE_SMILES>
O=C(O)COC1=C(C)C=C(Cl)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)COC1=C(C)C=C(Cl)C=C1

>  <STRUCTURE_InChI>
InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
WHKUVVPPKQRRBV-WXRBYKJCCG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  9  8  0  0  0  0  0  0  0  0  2 V2000
    1.1901   -2.5417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4313   -3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.9406    0.0000 Cl  0  5  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
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
>  <DSSTox_RID>
40509

>  <DSSTox_CID>
4170

>  <DSSTox_Generic_SID>
24170

>  <DSSTox_FileID>
193_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H16ClN

>  <STRUCTURE_MolecularWeight>
149.6616

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mepiquat chloride

>  <TestSubstance_CASRN>
24307-26-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium, parent [15302-91-7]

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dimethylpiperidinium chloride

>  <STRUCTURE_SMILES>
[Cl-].C[N+]1(C)CCCCC1

>  <STRUCTURE_Parent_SMILES>
C[N+]1(C)CCCCC1

>  <STRUCTURE_InChI>
InChI=1/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1/fC7H16N.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
VHOVSQVSAAQANU-KASJNZJOCU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 33 34  0  0  0  0  0  0  0  0  1 V2000
    2.2848   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -7.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -7.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -7.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -5.7052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -6.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -4.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868   -5.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -3.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -4.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4092   -3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7252   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7662   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4503   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3545   -5.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6816   -5.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -1.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.6965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -8.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  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
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <DSSTox_RID>
40511

>  <DSSTox_CID>
14712

>  <DSSTox_Generic_SID>
34712

>  <DSSTox_FileID>
194_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H21N5O9S2

>  <STRUCTURE_MolecularWeight>
503.5067

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mesosulfuron-methyl

>  <TestSubstance_CASRN>
208465-21-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-{[(methylsulfonyl)amino]methyl}benzoate

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O)C=C(CNS(=O)(C)=O)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O)C=C(CNS(=O)(C)=O)C=C1

>  <STRUCTURE_InChI>
InChI=1/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)/f/h21-22H

>  <STRUCTURE_InChIKey>
NIFKBBMCXCMCAO-XBTAAFKLCR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  2 V2000
    2.3265   -1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -5.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.1725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -2.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -5.1424    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6161   -5.7979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9057   -5.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  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
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
>  <DSSTox_RID>
40512

>  <DSSTox_CID>
12424

>  <DSSTox_Generic_SID>
32424

>  <DSSTox_FileID>
195_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H13NO7S

>  <STRUCTURE_MolecularWeight>
339.3205

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mesotrione

>  <TestSubstance_CASRN>
104206-82-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-[4-(methylsulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione

>  <STRUCTURE_SMILES>
O=C1C(C(C2=C([N+]([O-])=O)C=C(S(=O)(C)=O)C=C2)=O)C(CCC1)=O

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(C2=C([N+]([O-])=O)C=C(S(=O)(C)=O)C=C2)=O)C(CCC1)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
KPUREKXXPHOJQT-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    3.4691   -3.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -5.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -3.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -5.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
40513

>  <DSSTox_CID>
4175

>  <DSSTox_Generic_SID>
24175

>  <DSSTox_FileID>
196_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H21NO4

>  <STRUCTURE_MolecularWeight>
279.3315

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metalaxyl

>  <TestSubstance_CASRN>
57837-19-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem, same 2D structure [70630-17-0]

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[(2,6-dimethylphenyl)(methoxyacetyl)amino]propanoate

>  <STRUCTURE_SMILES>
Cc1cccc(C)c1N(C(=O)COC)C(C)C(=O)OC

>  <STRUCTURE_Parent_SMILES>
Cc1cccc(C)c1N(C(=O)COC)C(C)C(=O)OC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
ZQEIXNIJLIKNTD-UHFFFAOYAF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  9  4  0  0  0  0  0  0  0  0  2 V2000
    0.6561   -1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -1.1497    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
    2.6493   -2.3057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.2622    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5059   -4.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -4.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.6863    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  2   5  -1   6   1
M  END
>  <DSSTox_RID>
40515

>  <DSSTox_CID>
20361

>  <DSSTox_Generic_SID>
40361

>  <DSSTox_FileID>
197_TOXCST_v2c

>  <STRUCTURE_Formula>
C2H10NNaO3S2

>  <STRUCTURE_MolecularWeight>
183.2255

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na complex 3H2O

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metam-sodium hydrate

>  <TestSubstance_CASRN>
6734-80-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
CASRN for a compound containing x hydrates; structure shown trihydrate; parent [144-54-7]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium methylcarbamodithioate trihydrate

>  <STRUCTURE_SMILES>
CNC([S-])=S.[Na+].O.O.O

>  <STRUCTURE_Parent_SMILES>
SC(NC)=S

>  <STRUCTURE_InChI>
InChI=1/C2H5NS2.Na.3H2O/c1-3-2(4)5;;;;/h1H3,(H2,3,4,5);;3*1H2/q;+1;;;/p-1/fC2H4NS2.Na.3H2O/h3H;;;;/q-1;m;;;

>  <STRUCTURE_InChIKey>
QRQDRWKSESXODM-BNJCYROACC

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
CofA indicates that tested chemcial was the trihydrate (30% water.)

$$$$



  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.9962   -1.3252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -1.3252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -1.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
40516

>  <DSSTox_CID>
4177

>  <DSSTox_Generic_SID>
24177

>  <DSSTox_FileID>
198_TOXCST_v2c

>  <STRUCTURE_Formula>
C2H8NO2PS

>  <STRUCTURE_MolecularWeight>
141.1292

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methamidophos

>  <TestSubstance_CASRN>
10265-92-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,S-dimethyl amidothiophosphate

>  <STRUCTURE_SMILES>
NP(=O)(OC)SC

>  <STRUCTURE_Parent_SMILES>
NP(=O)(OC)SC

>  <STRUCTURE_InChI>
InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2

>  <STRUCTURE_InChIKey>
NNKVPIKMPCQWCG-ZZOWFUDICA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    7.6582   -3.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -2.5978    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -2.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -2.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6572   -3.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40520

>  <DSSTox_CID>
819

>  <DSSTox_Generic_SID>
20819

>  <DSSTox_FileID>
199_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H11N2O4PS3

>  <STRUCTURE_MolecularWeight>
302.3313

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methidathion

>  <TestSubstance_CASRN>
950-37-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate

>  <STRUCTURE_SMILES>
S=P(SCN1C(=O)SC(=N1)OC)(OC)OC

>  <STRUCTURE_Parent_SMILES>
S=P(SCN1C(=O)SC(=N1)OC)(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

>  <STRUCTURE_InChIKey>
MEBQXILRKZHVCX-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 10  9  0  0  0  0  0  0  0  0  1 V2000
    6.9070   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
M  END
>  <DSSTox_RID>
40521

>  <DSSTox_CID>
2267

>  <DSSTox_Generic_SID>
22267

>  <DSSTox_FileID>
200_TOXCST_v2c

>  <STRUCTURE_Formula>
C5H10N2O2S

>  <STRUCTURE_MolecularWeight>
162.2101

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methomyl

>  <TestSubstance_CASRN>
16752-77-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (1E)-N-{[(methylamino)carbonyl]oxy}ethanimidothioate

>  <STRUCTURE_SMILES>
CSC(C)=NOC(=O)NC

>  <STRUCTURE_Parent_SMILES>
CSC(C)=NOC(=O)NC

>  <STRUCTURE_InChI>
InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+/f/h6H

>  <STRUCTURE_InChIKey>
UHXUZOCRWCRNSJ-QLMXXTQJDY

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    4.4361   -1.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -5.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700   -5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4567   -5.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1522   -5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7611    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -1.3366    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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40522

>  <DSSTox_CID>
827

>  <DSSTox_Generic_SID>
20827

>  <DSSTox_FileID>
201_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H15Cl3O2

>  <STRUCTURE_MolecularWeight>
345.6481

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methoxychlor

>  <TestSubstance_CASRN>
72-43-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene]

>  <STRUCTURE_SMILES>
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IAKOZHOLGAGEJT-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 28  0  0  0  0  0  0  0  0  1 V2000
    5.7378   -3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -3.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349   -3.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -3.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -5.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7597   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  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
>  <DSSTox_RID>
40523

>  <DSSTox_CID>
12628

>  <DSSTox_Generic_SID>
32628

>  <DSSTox_FileID>
202_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H28N2O3

>  <STRUCTURE_MolecularWeight>
368.4693

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methoxyfenozide

>  <TestSubstance_CASRN>
161050-58-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

>  <STRUCTURE_SMILES>
O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=C(C)C(OC)=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=C(C)C(OC)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h23H

>  <STRUCTURE_InChIKey>
QCAWEPFNJXQPAN-MPIMZMORCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.9893   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
40449

>  <DSSTox_CID>
4182

>  <DSSTox_Generic_SID>
24182

>  <DSSTox_FileID>
203_TOXCST_v2c

>  <STRUCTURE_Formula>
C3H8O2

>  <STRUCTURE_MolecularWeight>
76.0944

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl cellosolve

>  <TestSubstance_CASRN>
109-86-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methoxyethanol

>  <STRUCTURE_SMILES>
OCCOC

>  <STRUCTURE_Parent_SMILES>
OCCOC

>  <STRUCTURE_InChI>
InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
XNWFRZJHXBZDAG-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    2.3031   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40533

>  <DSSTox_CID>
20001

>  <DSSTox_Generic_SID>
40001

>  <DSSTox_FileID>
204_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H8O4

>  <STRUCTURE_MolecularWeight>
180.1574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl hydrogen phthalate

>  <TestSubstance_CASRN>
4376-18-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(methoxycarbonyl)benzoic acid

>  <STRUCTURE_SMILES>
O=C(OC)C(C=CC=C1)=C1C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C(C=CC=C1)=C1C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
FNJSWIPFHMKRAT-KZFATGLACZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  4  3  0  0  0  0  0  0  0  0  1 V2000
    3.3274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
40517

>  <DSSTox_CID>
7204

>  <DSSTox_Generic_SID>
27204

>  <DSSTox_FileID>
205_TOXCST_v2c

>  <STRUCTURE_Formula>
C2H3NS

>  <STRUCTURE_MolecularWeight>
73.1169

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl isothiocyanate

>  <TestSubstance_CASRN>
556-61-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(methylimino)(thioxo)methane

>  <STRUCTURE_SMILES>
S=C=NC

>  <STRUCTURE_Parent_SMILES>
S=C=NC

>  <STRUCTURE_InChI>
InChI=1/C2H3NS/c1-3-2-4/h1H3

>  <STRUCTURE_InChIKey>
LGDSHSYDSCRFAB-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



  7  6  0  0  0  0  0  0  0  0  1 V2000
    3.3292   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.1557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.3053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
>  <DSSTox_RID>
40526

>  <DSSTox_CID>
5599

>  <DSSTox_Generic_SID>
25599

>  <DSSTox_FileID>
206_TOXCST_v2c

>  <STRUCTURE_Formula>
C3H2N2S2

>  <STRUCTURE_MolecularWeight>
130.1914

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methylene bis(thiocyanate)

>  <TestSubstance_CASRN>
6317-18-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methylene bis(thiocyanate)

>  <STRUCTURE_SMILES>
C(SC#N)SC#N

>  <STRUCTURE_Parent_SMILES>
C(SC#N)SC#N

>  <STRUCTURE_InChI>
InChI=1/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

>  <STRUCTURE_InChIKey>
JWZXKXIUSSIAMR-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 11  9  0  0  0  0  0  0  0  0  2 V2000
    3.4626   -1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -1.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -3.3900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.0646    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    8.0713   -1.3963    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.9388    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  3   9  -1  10  -1  11   2
M  END
>  <DSSTox_RID>
40527

>  <DSSTox_CID>
1465

>  <DSSTox_Generic_SID>
34737

>  <DSSTox_FileID>
207_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H6N2S4Zn

>  <STRUCTURE_MolecularWeight>
275.7728

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metiram-zinc

>  <TestSubstance_CASRN>
9006-42-2

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of zineb [12122-67-7], poly(ethylenethiuram disulfide)with ammonia, structure shown zineb, molecular weight 1088.7

>  <STRUCTURE_ChemicalName_IUPAC>
zinc ethane-1,2-diylbis(dithiocarbamate)

>  <STRUCTURE_SMILES>
S=C([S-])NCCNC([S-])=S.[Zn+2]

>  <STRUCTURE_InChI>
InChI=1/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Zn/h5-6H;/q-2;m

>  <STRUCTURE_InChIKey>
AMHNZOICSMBGDH-YQBLRJAQCZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 19  0  0  0  0  0  0  0  0  1 V2000
    3.9875   -4.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -6.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -4.6095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
40528

>  <DSSTox_CID>
2448

>  <DSSTox_Generic_SID>
22448

>  <DSSTox_FileID>
208_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H22ClNO2

>  <STRUCTURE_MolecularWeight>
283.7937

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metolachlor

>  <TestSubstance_CASRN>
51218-45-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide

>  <STRUCTURE_SMILES>
N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C

>  <STRUCTURE_Parent_SMILES>
N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WVQBLGZPHOPPFO-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    4.6042   -1.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -1.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -3.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -3.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40529

>  <DSSTox_CID>
4204

>  <DSSTox_Generic_SID>
24204

>  <DSSTox_FileID>
209_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H14N4OS

>  <STRUCTURE_MolecularWeight>
214.288

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metribuzin

>  <TestSubstance_CASRN>
21087-64-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5(4H)-one

>  <STRUCTURE_SMILES>
NN1C(=O)/C(=N\N=C1\SC)C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
NN1C(=O)/C(=N\N=C1\SC)C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

>  <STRUCTURE_InChIKey>
FOXFZRUHNHCZPX-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
   10.2093   -4.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -3.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -2.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -3.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -3.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -5.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -1.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -1.3205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5735   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <DSSTox_RID>
40341

>  <DSSTox_CID>
3864

>  <DSSTox_Generic_SID>
23864

>  <DSSTox_FileID>
210_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H15N5O6S

>  <STRUCTURE_MolecularWeight>
381.3638

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metsulfuron-methyl

>  <TestSubstance_CASRN>
74223-64-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate

>  <STRUCTURE_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(OC)n2

>  <STRUCTURE_Parent_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)nc(OC)n2

>  <STRUCTURE_InChI>
InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H

>  <STRUCTURE_InChIKey>
RSMUVYRMZCOLBH-FQFUPTBWCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 13  0  0  0  0  0  0  0  0  1 V2000
    2.3108   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.3310    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -2.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0877   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  6 14  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
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40312

>  <DSSTox_CID>
12683

>  <DSSTox_Generic_SID>
32683

>  <DSSTox_FileID>
211_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H13O6P

>  <STRUCTURE_MolecularWeight>
224.1483

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Mevinphos

>  <TestSubstance_CASRN>
7786-34-7

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z,E isomers structure shown E, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate

>  <STRUCTURE_SMILES>
O=C(OC)\C=C(OP(OC)(OC)=O)/C

>  <STRUCTURE_Parent_SMILES>
O=C(OC)\C=C(OP(OC)(OC)=O)/C

>  <STRUCTURE_InChI>
InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+

>  <STRUCTURE_InChIKey>
GEPDYQSQVLXLEU-AATRIKPKBH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    4.1001   -4.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3998   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -3.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -5.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -6.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -3.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40327

>  <DSSTox_CID>
12562

>  <DSSTox_Generic_SID>
32562

>  <DSSTox_FileID>
212_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H25NO2

>  <STRUCTURE_MolecularWeight>
275.3859

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MGK

>  <TestSubstance_CASRN>
113-48-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
O=C(N3CC(CC)CCCC)C1C(C3=O)C2CC1C=C2

>  <STRUCTURE_Parent_SMILES>
O=C(N3CC(CC)CCCC)C1C(C3=O)C2CC1C=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WLLGXSLBOPFWQV-UHFFFAOYAZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 42 46  0  0  1  0  0  0  0  0  1 V2000
    3.3867   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -2.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268   -2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -5.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -5.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -7.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -7.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -9.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -9.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -9.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -9.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -6.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194  -10.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -6.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -9.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521  -11.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  5 34  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  6  0  0  0
 14 18  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  1  0  0  0
 25 29  1  0  0  0  0
 25 35  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 36  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  1  0  0  0
M  END
>  <DSSTox_RID>
40530

>  <DSSTox_CID>
14742

>  <DSSTox_Generic_SID>
34742

>  <DSSTox_FileID>
213_TOXCST_v2c

>  <STRUCTURE_Formula>
C32H46O7

>  <STRUCTURE_MolecularWeight>
542.7034

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Milbemectin (mix of >70% Milbemycin A4 CAS 51596-11-3; <30% Milbemycin A3 CAS 51596-10-2)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of milbermectrin A4 (6'-ethyl) [51596-11-3] and A3 (6'-methyl) [51596-10-2], structure shown A4, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one

>  <STRUCTURE_SMILES>
O=C2O[C@H]4C[C@@](O[C@]5(O[C@H](CC)[C@@H](C)CC5)C4)([H])C/C=C(C)/C[C@@H](C)/C=C/C=C1CO[C@@]3([H])[C@@](O)/1[C@]([H])2C=C(C)[C@H]3O

>  <STRUCTURE_Parent_SMILES>
O=C2O[C@H]4C[C@@](O[C@]5(O[C@H](CC)[C@@H](C)CC5)C4)([H])C/C=C(C)/C[C@@H](C)/C=C/C=C1CO[C@@]3([H])[C@@](O)/1[C@]([H])2C=C(C)[C@H]3O

>  <STRUCTURE_InChI>
InChI=1/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1

>  <STRUCTURE_InChIKey>
VOZIAWLUULBIPN-LRBNAKOIBL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  0  0  0  0  0  0  1 V2000
    2.8846   -1.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.0108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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
  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
M  END
>  <DSSTox_RID>
40531

>  <DSSTox_CID>
4206

>  <DSSTox_Generic_SID>
24206

>  <DSSTox_FileID>
214_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H17NOS

>  <STRUCTURE_MolecularWeight>
187.3024

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Molinate

>  <TestSubstance_CASRN>
2212-67-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-ethyl azepane-1-carbothioate

>  <STRUCTURE_SMILES>
O=C(SCC)N1CCCCCC1

>  <STRUCTURE_Parent_SMILES>
O=C(SCC)N1CCCCCC1

>  <STRUCTURE_InChI>
InChI=1/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

>  <STRUCTURE_InChIKey>
DEDOPGXGGQYYMW-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    2.3040   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -5.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6080   -3.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40534

>  <DSSTox_CID>
20002

>  <DSSTox_Generic_SID>
40002

>  <DSSTox_FileID>
215_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H14O4

>  <STRUCTURE_MolecularWeight>
222.2372

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Monobutyl phthalate

>  <TestSubstance_CASRN>
131-70-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(butoxycarbonyl)benzoic acid

>  <STRUCTURE_SMILES>
O=C(OCCCC)C(C=CC=C1)=C1C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(OCCCC)C(C=CC=C1)=C1C(O)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13H

>  <STRUCTURE_InChIKey>
YZBOVSFWWNVKRJ-NDKGDYFDCM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 14  0  0  0  0  0  0  0  0  1 V2000
    1.9881   -1.3298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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  4 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40556

>  <DSSTox_CID>
14816

>  <DSSTox_Generic_SID>
34816

>  <DSSTox_FileID>
216_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H14NO5P

>  <STRUCTURE_MolecularWeight>
223.1635

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Monocrotophos

>  <TestSubstance_CASRN>
6923-22-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate

>  <STRUCTURE_SMILES>
O=P(OC)(OC)O/C(C)=C([H])/C(NC)=O

>  <STRUCTURE_Parent_SMILES>
O=P(OC)(OC)O/C(C)=C([H])/C(NC)=O

>  <STRUCTURE_InChI>
InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H

>  <STRUCTURE_InChIKey>
KRTSDMXIXPKRQR-KSBUXIQHDT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    4.6312   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9062   -5.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -4.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -5.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -6.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -6.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -7.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40535

>  <DSSTox_CID>
4315

>  <DSSTox_Generic_SID>
24315

>  <DSSTox_FileID>
217_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H17ClN4

>  <STRUCTURE_MolecularWeight>
288.7753

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Myclobutanil

>  <TestSubstance_CASRN>
88671-89-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile

>  <STRUCTURE_SMILES>
Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N

>  <STRUCTURE_Parent_SMILES>
Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
HZJKXKUJVSEEFU-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 12  0  0  0  0  0  0  0  0  1 V2000
    1.2384   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -4.8738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -3.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -6.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -1.3610    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.4223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -4.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -4.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
40537

>  <DSSTox_CID>
4209

>  <DSSTox_Generic_SID>
24209

>  <DSSTox_FileID>
218_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H7Br2Cl2O4P

>  <STRUCTURE_MolecularWeight>
380.7837

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Naled

>  <TestSubstance_CASRN>
300-76-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

>  <STRUCTURE_SMILES>
COP(=O)(OC)OC(Br)C(Cl)(Br)Cl

>  <STRUCTURE_Parent_SMILES>
COP(=O)(OC)OC(Br)C(Cl)(Br)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

>  <STRUCTURE_InChIKey>
BUYMVQAILCEWRR-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    5.7505   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -4.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -6.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -6.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40538

>  <DSSTox_CID>
4211

>  <DSSTox_Generic_SID>
24211

>  <DSSTox_FileID>
219_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H21NO2

>  <STRUCTURE_MolecularWeight>
271.3541

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Napropamide

>  <TestSubstance_CASRN>
15299-99-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-diethyl-2-(1-naphthyloxy)propanamide

>  <STRUCTURE_SMILES>
CCN(CC)C(=O)C(C)Oc2cccc1ccccc12

>  <STRUCTURE_Parent_SMILES>
CCN(CC)C(=O)C(C)Oc2cccc1ccccc12

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WXZVAROIGSFCFJ-UHFFFAOYAO

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  2 V2000
    5.9867   -1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335   -4.6043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -3.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.1484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.4559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
>  <DSSTox_RID>
40539

>  <DSSTox_CID>
20362

>  <DSSTox_Generic_SID>
40362

>  <DSSTox_FileID>
220_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H8Cl2N2O4

>  <STRUCTURE_MolecularWeight>
327.1196

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Niclosamide

>  <TestSubstance_CASRN>
50-65-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

>  <STRUCTURE_SMILES>
O=C(NC2=CC=C([N+]([O-])=O)C=C2Cl)C1=C(O)C=CC(Cl)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=CC=C([N+]([O-])=O)C=C2Cl)C1=C(O)C=CC(Cl)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h16H

>  <STRUCTURE_InChIKey>
RJMUSRYZPJIFPJ-WYUMXYHSCI

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
structure changed v2b

$$$$



 11 11  0  0  0  0  0  0  0  0  1 V2000
    1.1507   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -2.3071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -1.1507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  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
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40313

>  <DSSTox_CID>
4216

>  <DSSTox_Generic_SID>
24216

>  <DSSTox_FileID>
221_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H3Cl4N

>  <STRUCTURE_MolecularWeight>
230.9067

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nitrapyrin

>  <TestSubstance_CASRN>
1929-82-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-6-(trichloromethyl)pyridine

>  <STRUCTURE_SMILES>
ClC(Cl)(C1=NC(Cl)=CC=C1)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(C1=NC(Cl)=CC=C1)Cl

>  <STRUCTURE_InChI>
InChI=1/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

>  <STRUCTURE_InChIKey>
DCUJJWWUNKIJPH-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    6.9205   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -2.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721   -2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9101   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -2.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -3.1957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 13 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
40540

>  <DSSTox_CID>
4234

>  <DSSTox_Generic_SID>
24234

>  <DSSTox_FileID>
222_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H9ClF3N3O

>  <STRUCTURE_MolecularWeight>
303.6676

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Norflurazon

>  <TestSubstance_CASRN>
27314-13-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one

>  <STRUCTURE_SMILES>
FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O

>  <STRUCTURE_InChI>
InChI=1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

>  <STRUCTURE_InChIKey>
NVGOPFQZYCNLDU-UHFFFAOYAZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 32 33  0  0  0  0  0  0  0  0  1 V2000
    3.4496   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6539   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -3.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -3.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0091   -2.3051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3142   -4.9648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6360   -2.6597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1196   -4.4651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590   -1.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255   -3.1433    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -5.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 15 29  1  0  0  0  0
 15 31  2  0  0  0  0
 16 28  1  0  0  0  0
 16 32  1  0  0  0  0
 17 27  1  0  0  0  0
 21 27  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <DSSTox_RID>
40541

>  <DSSTox_CID>
14773

>  <DSSTox_Generic_SID>
34773

>  <DSSTox_FileID>
223_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H9ClF8N2O4

>  <STRUCTURE_MolecularWeight>
492.7046

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Novaluron

>  <TestSubstance_CASRN>
116714-46-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide

>  <STRUCTURE_SMILES>
O=C(C(C(F)=CC=C1)=C1F)NC(NC2=CC(Cl)=C(C=C2)OC(F)(F)C(F)OC(F)(F)F)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C(F)=CC=C1)=C1F)NC(NC2=CC(Cl)=C(C=C2)OC(F)(F)C(F)OC(F)(F)F)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h27-28H

>  <STRUCTURE_InChIKey>
NJPPVKZQTLUDBO-VEORKLDJCS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  2 V2000
    4.5977   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275   -1.2873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -1.3149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7379   -5.2965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -3.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -2.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8873   -5.9770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5977   -5.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -5.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4   5   1   6   1  13  -1  14  -1
M  END
>  <DSSTox_RID>
40543

>  <DSSTox_CID>
4238

>  <DSSTox_Generic_SID>
24238

>  <DSSTox_FileID>
224_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H18N4O6S

>  <STRUCTURE_MolecularWeight>
346.3595

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oryzalin

>  <TestSubstance_CASRN>
19044-88-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

>  <STRUCTURE_SMILES>
[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(N)(=O)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(N)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13H2

>  <STRUCTURE_InChIKey>
UNAHYJYOSSSJHH-DLGLGFIGCP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  0  0  0  0  0  0  1 V2000
    6.9087   -2.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -2.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -4.8141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -4.8141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5723   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40544

>  <DSSTox_CID>
4239

>  <DSSTox_Generic_SID>
24239

>  <DSSTox_FileID>
225_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H18Cl2N2O3

>  <STRUCTURE_MolecularWeight>
345.221

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxadiazon

>  <TestSubstance_CASRN>
19666-30-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-tert-butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one

>  <STRUCTURE_SMILES>
O=C2O\C(=N/N2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O=C2O\C(=N/N2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
CHNUNORXWHYHNE-UHFFFAOYAH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 13  0  0  0  0  0  0  0  0  1 V2000
    5.3253   -4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -3.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 12  1  0  0  0  0
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  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40545

>  <DSSTox_CID>
1086

>  <DSSTox_Generic_SID>
21086

>  <DSSTox_FileID>
226_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H13N3O3S

>  <STRUCTURE_MolecularWeight>
219.2614

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxamyl

>  <TestSubstance_CASRN>
23135-22-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dichloro-4-nitroaniline

>  <STRUCTURE_SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <STRUCTURE_Parent_SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <STRUCTURE_InChI>
InChI=1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-/f/h8H

>  <STRUCTURE_InChIKey>
KZAUOCCYDRDERY-MGRUMOMHDZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 30  0  0  0  0  0  0  0  0  1 V2000
    3.6635   -6.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -5.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -7.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -5.3271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8411   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103   -5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -6.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -5.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40356

>  <DSSTox_CID>
14364

>  <DSSTox_Generic_SID>
34364

>  <DSSTox_FileID>
227_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H18N4O6S

>  <STRUCTURE_MolecularWeight>
406.413

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxasulfuron

>  <TestSubstance_CASRN>
144651-06-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

>  <STRUCTURE_SMILES>
O=C(OC2COC2)C1=C(S(=O)(NC(NC3=NC(C)=CC(C)=N3)=O)=O)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC2COC2)C1=C(S(=O)(NC(NC3=NC(C)=CC(C)=N3)=O)=O)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)/f/h20-21H

>  <STRUCTURE_InChIKey>
IOXAXYHXMLCCJJ-BDGWVKIOCT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  2 V2000
   10.3860   -4.0024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2081   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0555   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555   -3.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -5.3323    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   11.5259   -3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6230   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -2.8372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9156   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5259   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
>  <DSSTox_RID>
40546

>  <DSSTox_CID>
4241

>  <DSSTox_Generic_SID>
24241

>  <DSSTox_FileID>
228_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H11ClF3NO4

>  <STRUCTURE_MolecularWeight>
361.7003

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxyfluorfen

>  <TestSubstance_CASRN>
42874-03-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene

>  <STRUCTURE_SMILES>
Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OQMBBFQZGJFLBU-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 37 38  0  0  1  0  0  0  0  0  1 V2000
    6.9084   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2979   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3626   -6.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 35  1  6  0  0  0
 11 16  1  6  0  0  0
 12 24  1  6  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
40317

>  <DSSTox_CID>
3412

>  <DSSTox_Generic_SID>
23412

>  <DSSTox_FileID>
229_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H28N2O11

>  <STRUCTURE_MolecularWeight>
496.46452

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2H2O

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxytetracycline dihydrate

>  <TestSubstance_CASRN>
6153-64-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate

>  <STRUCTURE_SMILES>
O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O.O

>  <STRUCTURE_Parent_SMILES>
[C@]\21([C@H]([C@@H](C(=C(/C1=O)C(=O)N)\O)N(C)C)[C@H]([C@H]3/C(=C/2O)C(c4c([C@]3(O)C)cccc4O)=O)O)O

>  <STRUCTURE_InChI>
InChI=1/C22H24N2O9.2H2O/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;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1/f/h23H2;;

>  <STRUCTURE_InChIKey>
SRRPEXWCHWWJOC-YAUCRECTDQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

>  <Note_TOXCST>
changed to dihydrate v2b

$$$$



 20 21  0  0  1  0  0  0  0  0  1 V2000
    2.1000   -3.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -5.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -1.1626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40547

>  <DSSTox_CID>
4242

>  <DSSTox_Generic_SID>
24242

>  <DSSTox_FileID>
230_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H20ClN3O

>  <STRUCTURE_MolecularWeight>
293.7918

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Paclobutrazol

>  <TestSubstance_CASRN>
76738-62-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

>  <STRUCTURE_SMILES>
O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/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/t13-,14+/m0/s1

>  <STRUCTURE_InChIKey>
RMOGWMIKYWRTKW-UONOGXRCBS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  2 V2000
    5.5046   -3.3251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -2.6545    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.5089    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8051   -1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
>  <DSSTox_RID>
40548

>  <DSSTox_CID>
1100

>  <DSSTox_Generic_SID>
21100

>  <DSSTox_FileID>
231_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H14NO5PS

>  <STRUCTURE_MolecularWeight>
291.2606

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Parathion

>  <TestSubstance_CASRN>
56-38-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-diethyl O-(4-nitrophenyl) thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC

>  <STRUCTURE_Parent_SMILES>
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
LCCNCVORNKJIRZ-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  2 V2000
    5.4978   -2.9728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -2.3012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.1551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7990   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
>  <DSSTox_RID>
40524

>  <DSSTox_CID>
855

>  <DSSTox_Generic_SID>
20855

>  <DSSTox_FileID>
232_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H10NO5PS

>  <STRUCTURE_MolecularWeight>
263.2075

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Parathion-methyl

>  <TestSubstance_CASRN>
298-00-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O,O-dimethyl O-(4-nitrophenyl) thiophosphate

>  <STRUCTURE_SMILES>
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC

>  <STRUCTURE_Parent_SMILES>
S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC

>  <STRUCTURE_InChI>
InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

>  <STRUCTURE_InChIKey>
RLBIQVVOMOPOHC-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  2 V2000
    3.4755   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.3172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3170   -5.3481    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1506   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -4.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -1.9917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4596   -6.0067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1426   -6.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177   -5.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9349   -5.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4   4   1   5   1  10  -1  11  -1
M  END
>  <DSSTox_RID>
40549

>  <DSSTox_CID>
4245

>  <DSSTox_Generic_SID>
24245

>  <DSSTox_FileID>
233_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H19N3O4

>  <STRUCTURE_MolecularWeight>
281.3077

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pendimethalin

>  <TestSubstance_CASRN>
40487-42-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(1-ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline

>  <STRUCTURE_SMILES>
[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC

>  <STRUCTURE_Parent_SMILES>
[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
CHIFOSRWCNZCFN-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 32 34  0  0  0  0  0  0  0  0  1 V2000
    3.8808   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -2.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -4.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -5.8160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -5.9594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -5.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -5.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -4.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2395   -4.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1199    0.0000    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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  2  8  1  0  0  0  0
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  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
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  8 15  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  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
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  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
M  END
>  <DSSTox_RID>
40550

>  <DSSTox_CID>
14803

>  <DSSTox_Generic_SID>
34803

>  <DSSTox_FileID>
234_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H14F5N5O5S

>  <STRUCTURE_MolecularWeight>
483.3679

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Penoxsulam

>  <TestSubstance_CASRN>
219714-96-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2,2-difluoroethyl)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

>  <STRUCTURE_SMILES>
FC(F)(F)C1=C(S(=O)(NC3=NN2C(OC)=NC=C(OC)C2=N3)=O)C(CC(F)F)=CC=C1

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C1=C(S(=O)(NC3=NN2C(OC)=NC=C(OC)C2=N3)=O)C(CC(F)F)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h25H

>  <STRUCTURE_InChIKey>
SYJGKVOENHZYMQ-LNNLXFCOCW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 28  0  0  0  0  0  0  0  0  1 V2000
    2.2765   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.9891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3594   -0.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976   -1.3222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594   -3.3113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976   -2.6445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
40753

>  <DSSTox_CID>
11864

>  <DSSTox_Generic_SID>
31864

>  <DSSTox_FileID>
235_TOXCST_v2c

>  <STRUCTURE_Formula>
C8HF17O3S

>  <STRUCTURE_MolecularWeight>
500.1296

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Perfluorooctane sulfonic acid

>  <TestSubstance_CASRN>
1763-23-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

>  <STRUCTURE_SMILES>
O=S(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)(O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(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)(O)=O

>  <STRUCTURE_InChI>
InChI=1/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)/f/h26H

>  <STRUCTURE_InChIKey>
YFSUTJLHUFNCNZ-HXTKINSTCJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 24  0  0  0  0  0  0  0  0  1 V2000
    1.1288   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.3037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0469    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3563   -1.3049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3563   -2.6512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40754

>  <DSSTox_CID>
11865

>  <DSSTox_Generic_SID>
31865

>  <DSSTox_FileID>
236_TOXCST_v2c

>  <STRUCTURE_Formula>
C8HF15O2

>  <STRUCTURE_MolecularWeight>
414.0684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Perfluorooctanoic acid

>  <TestSubstance_CASRN>
335-67-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentadecafluorooctanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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)/f/h24H

>  <STRUCTURE_InChIKey>
SNGREZUHAYWORS-LQFNOIFHCP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 28  0  0  0  0  0  0  0  0  1 V2000
    6.6454   -5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -5.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -3.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4360   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7880   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7871   -4.8806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7871   -2.5782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  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 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40554

>  <DSSTox_CID>
2292

>  <DSSTox_Generic_SID>
22292

>  <DSSTox_FileID>
237_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H20Cl2O3

>  <STRUCTURE_MolecularWeight>
391.2877

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Permethrin

>  <TestSubstance_CASRN>
52645-53-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S and Z,E isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
[3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RLLPVAHGXHCWKJ-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 10 10  0  0  0  0  0  0  0  0  1 V2000
    1.1518   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
40450

>  <DSSTox_CID>
1976

>  <DSSTox_Generic_SID>
21976

>  <DSSTox_FileID>
238_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H10O2

>  <STRUCTURE_MolecularWeight>
138.1638

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenoxyethanol

>  <TestSubstance_CASRN>
122-99-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-phenoxyethanol

>  <STRUCTURE_SMILES>
C1=CC=CC=C1OCCO

>  <STRUCTURE_Parent_SMILES>
C1=CC=CC=C1OCCO

>  <STRUCTURE_InChI>
InChI=1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <STRUCTURE_InChIKey>
QCDWFXQBSFUVSP-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    3.5025   -2.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -5.7306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -4.3905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -5.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -7.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -5.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -7.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40555

>  <DSSTox_CID>
4259

>  <DSSTox_Generic_SID>
24259

>  <DSSTox_FileID>
239_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H15ClNO4PS2

>  <STRUCTURE_MolecularWeight>
367.8086

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phosalone

>  <TestSubstance_CASRN>
2310-17-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate

>  <STRUCTURE_SMILES>
CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O

>  <STRUCTURE_Parent_SMILES>
CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
IOUNQDKNJZEDEP-UHFFFAOYAA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    3.4803   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -3.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -5.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -3.9899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -4.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40559

>  <DSSTox_CID>
1160

>  <DSSTox_Generic_SID>
21160

>  <DSSTox_FileID>
240_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H3Cl3N2O2

>  <STRUCTURE_MolecularWeight>
241.4592

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Picloram

>  <TestSubstance_CASRN>
1918-02-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-3,5,6-trichloropyridine-2-carboxylic acid

>  <STRUCTURE_SMILES>
ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N

>  <STRUCTURE_Parent_SMILES>
ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N

>  <STRUCTURE_InChI>
InChI=1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2

>  <STRUCTURE_InChIKey>
NQQVFXUMIDALNH-FSHPWJEWCF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
   16.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8254   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8254   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -3.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2456   -7.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5631   -7.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107   -6.2112    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  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  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
 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40560

>  <DSSTox_CID>
1166

>  <DSSTox_Generic_SID>
21166

>  <DSSTox_FileID>
241_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H30O5

>  <STRUCTURE_MolecularWeight>
338.4385

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Piperonyl butoxide

>  <TestSubstance_CASRN>
51-03-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole

>  <STRUCTURE_SMILES>
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2

>  <STRUCTURE_Parent_SMILES>
CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
FIPWRIJSWJWJAI-UHFFFAOYAD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 17  0  0  0  0  0  0  0  0  1 V2000
    5.7554   -3.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -3.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -1.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -3.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40561

>  <DSSTox_CID>
12569

>  <DSSTox_Generic_SID>
32569

>  <DSSTox_FileID>
242_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H18N4O2

>  <STRUCTURE_MolecularWeight>
238.2862

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pirimicarb

>  <TestSubstance_CASRN>
23103-98-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate

>  <STRUCTURE_SMILES>
O=C(N(C)C)OC(N=C(N(C)C)N=C1C)=C1C

>  <STRUCTURE_Parent_SMILES>
O=C(N(C)C)OC(N=C(N(C)C)N=C1C)=C1C

>  <STRUCTURE_InChI>
InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

>  <STRUCTURE_InChIKey>
YFGYUFNIOHWBOB-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 19 19  0  0  0  0  0  0  0  0  1 V2000
    3.4439   -2.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -2.6520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -3.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -2.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -2.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -3.8214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -1.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479   -3.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
40562

>  <DSSTox_CID>
4266

>  <DSSTox_Generic_SID>
24266

>  <DSSTox_FileID>
243_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H20N3O3PS

>  <STRUCTURE_MolecularWeight>
305.3336

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pirimiphos-methyl

>  <TestSubstance_CASRN>
29232-93-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate

>  <STRUCTURE_SMILES>
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1

>  <STRUCTURE_Parent_SMILES>
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QHOQHJPRIBSPCY-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 23  0  0  1  0  0  0  0  0  1 V2000
    4.1161   -6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -7.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  1  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <DSSTox_RID>
40564

>  <DSSTox_CID>
12572

>  <DSSTox_Generic_SID>
32572

>  <DSSTox_FileID>
244_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H24O3

>  <STRUCTURE_MolecularWeight>
300.3921

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Prallethrin

>  <TestSubstance_CASRN>
23031-36-9

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of 8 isomers, primarily 1R,trans,S and 1R,cis,S in approx 4:1, structure shown 1R,trans,S, stereochem, tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1R)-2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=[C@](O[C@H](C2)C(C)=C(CC#C)C2=O)[C@@H]1C(C)(C)[C@H]1/C=C(C)/C

>  <STRUCTURE_Parent_SMILES>
O=[C@](O[C@H](C2)C(C)=C(CC#C)C2=O)[C@@H]1C(C)(C)[C@H]1/C=C(C)/C

>  <STRUCTURE_InChI>
InChI=1/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/t14-,16+,17+/m0/s1

>  <STRUCTURE_InChIKey>
SMKRKQBMYOFFMU-USXIJHARBA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 32  0  0  0  0  0  0  0  0  1 V2000
    3.4677   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -4.0032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4414   -2.6773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4414   -6.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7490   -6.6805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5888   -4.6661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 21  1  0  0  0  0
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 18 22  2  0  0  0  0
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 21 27  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
40565

>  <DSSTox_CID>
12463

>  <DSSTox_Generic_SID>
32463

>  <DSSTox_FileID>
245_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H12F4N4O7S

>  <STRUCTURE_MolecularWeight>
468.337

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Primisulfuron-methyl

>  <TestSubstance_CASRN>
86209-51-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC(F)F)=CC(OC(F)F)=N2)=O)=O)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(OC(F)F)=CC(OC(F)F)=N2)=O)=O)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)/f/h22-23H

>  <STRUCTURE_InChIKey>
ZTYVMAQSHCZXLF-PDJAEHLQCM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    8.0969   -1.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -6.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3380   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3380   -8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1842   -7.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40566

>  <DSSTox_CID>
4270

>  <DSSTox_Generic_SID>
24270

>  <DSSTox_FileID>
246_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16Cl3N3O2

>  <STRUCTURE_MolecularWeight>
376.6654

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prochloraz

>  <TestSubstance_CASRN>
67747-09-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide

>  <STRUCTURE_SMILES>
O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2

>  <STRUCTURE_Parent_SMILES>
O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
TVLSRXXIMLFWEO-UHFFFAOYAV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 24  0  0  0  0  0  0  0  0  2 V2000
    4.6171   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7713   -3.9934    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9256   -4.6450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7713   -2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -3.9934    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1543   -2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  4  19   1  20  -1  22   1  23  -1
M  END
>  <DSSTox_RID>
40300

>  <DSSTox_CID>
14210

>  <DSSTox_Generic_SID>
34210

>  <DSSTox_FileID>
247_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H17F3N4O4

>  <STRUCTURE_MolecularWeight>
350.2937

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prodiamine

>  <TestSubstance_CASRN>
29091-21-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine

>  <STRUCTURE_SMILES>
NC1=C(C(F)(F)F)C=C([N+]([O-])=O)C(N(CCC)CCC)=C1[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
NC1=C(C(F)(F)F)C=C([N+]([O-])=O)C(N(CCC)CCC)=C1[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
RSVPPPHXAASNOL-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 18  0  0  0  0  0  0  0  0  1 V2000
    1.1537   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -2.0008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -2.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -0.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -5.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40567

>  <DSSTox_CID>
12464

>  <DSSTox_Generic_SID>
32464

>  <DSSTox_FileID>
248_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H15BrClO3PS

>  <STRUCTURE_MolecularWeight>
373.6308

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Profenofos

>  <TestSubstance_CASRN>
41198-08-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate

>  <STRUCTURE_SMILES>
O=P(SCCC)(OCC)OC(C=C1)=C(Cl)C=C1Br

>  <STRUCTURE_Parent_SMILES>
O=P(SCCC)(OCC)OC(C=C1)=C(Cl)C=C1Br

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QYMMJNLHFKGANY-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 30  0  0  0  0  0  0  0  0  2 V2000
    9.7095   -3.5976    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -4.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -1.9863    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -5.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -4.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424  -11.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -9.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365  -11.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -9.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621   -9.8900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1953   -7.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -9.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895  -13.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836  -11.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446  -11.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836  -13.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446  -13.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  3   1   2   9  -1  24  -1
M  END
>  <DSSTox_RID>
40402

>  <DSSTox_CID>
14496

>  <DSSTox_Generic_SID>
34496

>  <DSSTox_FileID>
249_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H22CaO10

>  <STRUCTURE_MolecularWeight>
462.4607

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt bis Ca

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prohexadione-calcium

>  <TestSubstance_CASRN>
127277-53-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
calcium bis(3,5-dioxo-4-propionylcyclohexanecarboxylate)

>  <STRUCTURE_SMILES>
[O-]C(C(CC1=O)CC(C1C(CC)=O)=O)=O.[O-]C(C(CC2=O)CC(C2C(CC)=O)=O)=O.[Ca+2]

>  <STRUCTURE_Parent_SMILES>
OC(C(CC1=O)CC(C1C(CC)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2/f2C10H11O5.Ca/q2*-1;m

>  <STRUCTURE_InChIKey>
SAZAPFZGSHYFGB-VHIZSZSJCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    4.6522   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -4.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -5.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  8  9  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40568

>  <DSSTox_CID>
2341

>  <DSSTox_Generic_SID>
22341

>  <DSSTox_FileID>
250_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H19N5O

>  <STRUCTURE_MolecularWeight>
225.2908

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prometon

>  <TestSubstance_CASRN>
1610-18-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C

>  <STRUCTURE_Parent_SMILES>
C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h11-12H

>  <STRUCTURE_InChIKey>
ISEUFVQQFVOBCY-WYCIUFAECT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    1.1612   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635   -2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -4.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -4.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -2.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -4.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -2.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40569

>  <DSSTox_CID>
4272

>  <DSSTox_Generic_SID>
24272

>  <DSSTox_FileID>
251_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H19N5S

>  <STRUCTURE_MolecularWeight>
241.3564

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prometryn

>  <TestSubstance_CASRN>
7287-19-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
CSc1nc(NC(C)C)nc(NC(C)C)n1

>  <STRUCTURE_Parent_SMILES>
CSc1nc(NC(C)C)nc(NC(C)C)n1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h11-12H

>  <STRUCTURE_InChIKey>
AAEVYOVXGOFMJO-WYCIUFAECN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 12  0  0  0  0  0  0  0  0  1 V2000
    6.9354   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -1.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3858   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -3.8197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 11  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40571

>  <DSSTox_CID>
14849

>  <DSSTox_Generic_SID>
34849

>  <DSSTox_FileID>
252_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H21ClN2O2

>  <STRUCTURE_MolecularWeight>
224.7282

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propamocarb hydrochloride

>  <TestSubstance_CASRN>
25606-41-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [24579-73-5]

>  <STRUCTURE_ChemicalName_IUPAC>
propyl [3-(dimethylamino)propyl]carbamate hydrochloride

>  <STRUCTURE_SMILES>
O=C(NCCCN(C)C)OCCC.Cl

>  <STRUCTURE_Parent_SMILES>
O=C(NCCCN(C)C)OCCC

>  <STRUCTURE_InChI>
InChI=1/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H/f/h10H;

>  <STRUCTURE_InChIKey>
MKIMSXGUTQTKJU-MJDAXUNECX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    2.3011   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -0.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103   -3.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  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
  7  8  2  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
M  END
>  <DSSTox_RID>
40572

>  <DSSTox_CID>
2111

>  <DSSTox_Generic_SID>
22111

>  <DSSTox_FileID>
253_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H9Cl2NO

>  <STRUCTURE_MolecularWeight>
218.0799

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propanil

>  <TestSubstance_CASRN>
709-98-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(3,4-dichlorophenyl)propanamide

>  <STRUCTURE_SMILES>
C1=C(Cl)C(Cl)=CC=C1NC(=O)CC

>  <STRUCTURE_Parent_SMILES>
C1=C(Cl)C(Cl)=CC=C1NC(=O)CC

>  <STRUCTURE_InChI>
InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
LFULEKSKNZEWOE-XWKXFZRBCA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
    5.7677   -3.9938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -2.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2220   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3735   -5.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -4.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -2.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -4.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -2.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2220   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2220   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4  5  3  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40574

>  <DSSTox_CID>
4276

>  <DSSTox_Generic_SID>
24276

>  <DSSTox_FileID>
254_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H26O4S

>  <STRUCTURE_MolecularWeight>
350.4723

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propargite

>  <TestSubstance_CASRN>
2312-35-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

>  <STRUCTURE_SMILES>
CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C

>  <STRUCTURE_InChI>
InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

>  <STRUCTURE_InChIKey>
ZYHMJXZULPZUED-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    1.9946    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -1.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -3.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -4.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -2.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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
M  END
>  <DSSTox_RID>
40297

>  <DSSTox_CID>
1196

>  <DSSTox_Generic_SID>
21196

>  <DSSTox_FileID>
255_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H16ClN5

>  <STRUCTURE_MolecularWeight>
229.7098

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propazine

>  <TestSubstance_CASRN>
139-40-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
ClC1=NC(=NC(=N1)NC(C)C)NC(C)C

>  <STRUCTURE_Parent_SMILES>
ClC1=NC(=NC(=N1)NC(C)C)NC(C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h11-12H

>  <STRUCTURE_InChIKey>
WJNRPILHGGKWCK-WYCIUFAECA

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 17  0  0  0  0  0  0  0  0  1 V2000
    1.1539   -3.3245    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -3.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -5.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -1.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40575

>  <DSSTox_CID>
12470

>  <DSSTox_Generic_SID>
32470

>  <DSSTox_FileID>
256_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H20NO4PS

>  <STRUCTURE_MolecularWeight>
281.3089

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propetamphos

>  <TestSubstance_CASRN>
31218-83-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
isopropyl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate

>  <STRUCTURE_SMILES>
S=P(NCC)(OC)O/C(C)=C([H])/C(OC(C)C)=O

>  <STRUCTURE_Parent_SMILES>
S=P(NCC)(OC)O/C(C)=C([H])/C(OC(C)C)=O

>  <STRUCTURE_InChI>
InChI=1/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+/f/h11H

>  <STRUCTURE_InChIKey>
BZNDWPRGXNILMS-WFNGWFDYDT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  0  0  0  0  0  0  1 V2000
    5.4149   -4.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -5.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -4.4024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -1.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -9.0399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40576

>  <DSSTox_CID>
4280

>  <DSSTox_Generic_SID>
24280

>  <DSSTox_FileID>
257_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H17Cl2N3O2

>  <STRUCTURE_MolecularWeight>
342.2204

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propiconazole

>  <TestSubstance_CASRN>
60207-90-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of stereoisomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

>  <STRUCTURE_SMILES>
Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3

>  <STRUCTURE_Parent_SMILES>
Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
STJLVHWMYQXCPB-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    5.3224   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -4.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -6.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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
M  END
>  <DSSTox_RID>
40577

>  <DSSTox_CID>
1948

>  <DSSTox_Generic_SID>
21948

>  <DSSTox_FileID>
258_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H15NO3

>  <STRUCTURE_MolecularWeight>
209.2417

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propoxur

>  <TestSubstance_CASRN>
114-26-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(1-methylethyl)oxy]phenyl methylcarbamate

>  <STRUCTURE_SMILES>
CC(C)OC1=CC=CC=C1OC(=O)NC

>  <STRUCTURE_Parent_SMILES>
CC(C)OC1=CC=CC=C1OC(=O)NC

>  <STRUCTURE_InChI>
InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
ISRUGXGCCGIOQO-XWKXFZRBCZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 28  0  0  0  0  0  0  0  0  2 V2000
    6.9020   -6.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -4.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -5.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214   -6.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -6.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -8.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -6.1888    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.8921   -3.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300   -5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975   -8.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -6.8560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -7.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -8.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -6.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -8.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625  -10.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128  -11.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.9794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  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
 26 27  1  0  0  0  0
M  CHG  2   8  -1  28   1
M  END
>  <DSSTox_RID>
40578

>  <DSSTox_CID>
14864

>  <DSSTox_Generic_SID>
34864

>  <DSSTox_FileID>
259_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H17N4NaO7S

>  <STRUCTURE_MolecularWeight>
420.3728

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propoxycarbazone-sodium

>  <TestSubstance_CASRN>
181274-15-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium {[2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]azanide

>  <STRUCTURE_SMILES>
O=C([N-]S(=O)(C2=C(C(OC)=O)C=CC=C2)=O)N1N=C(OCCC)N(C)C1=O.[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(NS(=O)(C2=C(C(OC)=O)C=CC=C2)=O)N1N=C(OCCC)N(C)C1=O

>  <STRUCTURE_InChI>
InChI=1/C15H18N4O7S.Na/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);/q;+1/p-1/fC15H17N4O7S.Na/q-1;m

>  <STRUCTURE_InChIKey>
JRQGDDUXDKCWRF-ZJKAVOGNCL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    8.0620   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -3.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5757   -2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 14 15  3  0  0  0  0
M  END
>  <DSSTox_RID>
40320

>  <DSSTox_CID>
420

>  <DSSTox_Generic_SID>
20420

>  <DSSTox_FileID>
260_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H11Cl2NO

>  <STRUCTURE_MolecularWeight>
256.1278

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propyzamide

>  <TestSubstance_CASRN>
23950-58-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,5-dichloro-N-(1,1-dimethylprop-2-yn-1-yl)benzamide

>  <STRUCTURE_SMILES>
CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C

>  <STRUCTURE_Parent_SMILES>
CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C

>  <STRUCTURE_InChI>
InChI=1/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)/f/h15H

>  <STRUCTURE_InChIKey>
PHNUZKMIPFFYSO-YAQRNVERCQ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    2.9781   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -7.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -6.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -3.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -2.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -2.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -3.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -4.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -2.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943   -2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4235   -3.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3710   -6.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.5977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  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
  5  6  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  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 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  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
M  END
>  <DSSTox_RID>
40579

>  <DSSTox_CID>
14868

>  <DSSTox_Generic_SID>
34868

>  <DSSTox_FileID>
261_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16F3N5O4S

>  <STRUCTURE_MolecularWeight>
419.3788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prosulfuron

>  <TestSubstance_CASRN>
94125-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide

>  <STRUCTURE_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H

>  <STRUCTURE_InChIKey>
LTUNNEGNEKBSEH-NPQUBYNZCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    2.9781   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  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
M  END
>  <DSSTox_RID>
40768

>  <DSSTox_CID>
14868

>  <DSSTox_Generic_SID>
34868

>  <DSSTox_FileID>
262_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16F3N5O4S

>  <STRUCTURE_MolecularWeight>
419.3788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prosulfuron

>  <TestSubstance_CASRN>
94125-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide

>  <STRUCTURE_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H

>  <STRUCTURE_InChIKey>
LTUNNEGNEKBSEH-NPQUBYNZCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    2.9781   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -5.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7017   -3.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -2.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -2.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5768    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  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
  5  6  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  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 15  1  0  0  0  0
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 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  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
M  END
>  <DSSTox_RID>
40769

>  <DSSTox_CID>
14868

>  <DSSTox_Generic_SID>
34868

>  <DSSTox_FileID>
263_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H16F3N5O4S

>  <STRUCTURE_MolecularWeight>
419.3788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prosulfuron

>  <TestSubstance_CASRN>
94125-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide

>  <STRUCTURE_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C1=C(CCC(F)(F)F)C=CC=C1)(NC(NC2=NC(OC)=NC(C)=N2)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)/f/h21,23H

>  <STRUCTURE_InChIKey>
LTUNNEGNEKBSEH-NPQUBYNZCB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    4.6204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4452   -1.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -2.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -4.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8984   -6.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -5.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -4.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  2  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
M  END
>  <DSSTox_RID>
40295

>  <DSSTox_CID>
12637

>  <DSSTox_Generic_SID>
32637

>  <DSSTox_FileID>
264_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H11N5O

>  <STRUCTURE_MolecularWeight>
217.2272

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pymetrozine

>  <TestSubstance_CASRN>
123312-89-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one

>  <STRUCTURE_SMILES>
O=C1NN=C(CN1/N=C/C2=CC=CN=C2)C

>  <STRUCTURE_Parent_SMILES>
O=C1NN=C(CN1/N=C/C2=CC=CN=C2)C

>  <STRUCTURE_InChI>
InChI=1/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+/f/h14H

>  <STRUCTURE_InChIKey>
QHMTXANCGGJZRX-DDDHARAIDH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 29  0  0  0  0  0  0  0  0  1 V2000
   11.6434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6434   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210   -3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6434   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -8.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.6637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -2.3040    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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  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 22  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
M  END
>  <DSSTox_RID>
40580

>  <DSSTox_CID>
12638

>  <DSSTox_Generic_SID>
32638

>  <DSSTox_FileID>
265_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H18ClN3O4

>  <STRUCTURE_MolecularWeight>
387.8169

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyraclostrobin

>  <TestSubstance_CASRN>
175013-18-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate

>  <STRUCTURE_SMILES>
ClC3=CC=C(C=C3)N(C=C2)N=C2OCC1=C(C=CC=C1)N(C(OC)=O)OC

>  <STRUCTURE_Parent_SMILES>
ClC3=CC=C(C=C3)N(C=C2)N=C2OCC1=C(C=CC=C1)N(C(OC)=O)OC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
HZRSNVGNWUDEFX-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
   10.9876   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40581

>  <DSSTox_CID>
14871

>  <DSSTox_Generic_SID>
34871

>  <DSSTox_FileID>
266_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H13Cl2F3N2O4

>  <STRUCTURE_MolecularWeight>
413.1759

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyraflufen-ethyl

>  <TestSubstance_CASRN>
129630-19-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl {2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate

>  <STRUCTURE_SMILES>
O=C(COC1=C(Cl)C=C(F)C(C2=NN(C)C(OC(F)F)=C2Cl)=C1)OCC

>  <STRUCTURE_Parent_SMILES>
O=C(COC1=C(Cl)C=C(F)C(C2=NN(C)C(OC(F)F)=C2Cl)=C1)OCC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
APTZNLHMIGJTEW-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
    3.3396   -3.6331    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
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  2  3  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40583

>  <DSSTox_CID>
12573

>  <DSSTox_Generic_SID>
32573

>  <DSSTox_FileID>
267_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H25ClN2OS

>  <STRUCTURE_MolecularWeight>
364.9326

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyridaben

>  <TestSubstance_CASRN>
96489-71-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one

>  <STRUCTURE_SMILES>
O=C1N(C(C)(C)C)N=CC(SCC2=CC=C(C(C)(C)C)C=C2)=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(C)(C)C)N=CC(SCC2=CC=C(C(C)(C)C)C=C2)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
DWFZBUWUXWZWKD-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    5.7642   -3.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <DSSTox_RID>
40584

>  <DSSTox_CID>
14877

>  <DSSTox_Generic_SID>
34877

>  <DSSTox_FileID>
268_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H13N3

>  <STRUCTURE_MolecularWeight>
199.2517

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyrimethanil

>  <TestSubstance_CASRN>
53112-28-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,6-dimethyl-N-phenylpyrimidin-2-amine

>  <STRUCTURE_SMILES>
CC1=NC(NC2=CC=CC=C2)=NC(C)=C1

>  <STRUCTURE_Parent_SMILES>
CC1=NC(NC2=CC=CC=C2)=NC(C)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h15H

>  <STRUCTURE_InChIKey>
ZLIBICFPKPWGIZ-YAQRNVERCS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 26  0  0  0  0  0  0  0  0  1 V2000
   10.3733   -3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3733   -2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <DSSTox_RID>
40585

>  <DSSTox_CID>
12640

>  <DSSTox_Generic_SID>
32640

>  <DSSTox_FileID>
269_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H19NO3

>  <STRUCTURE_MolecularWeight>
321.3698

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyriproxyfen

>  <TestSubstance_CASRN>
95737-68-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine

>  <STRUCTURE_SMILES>
CC(OC3=NC=CC=C3)COC2=CC=C(C=C2)OC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
CC(OC3=NC=CC=C3)COC2=CC=C(C=C2)OC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
NHDHVHZZCFYRSB-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 22  0  0  0  0  0  0  0  0  2 V2000
    2.2868   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1486    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9018   -1.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -3.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -5.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -0.0621    0.0000 Na  0  3  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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2   9  -1  22   1
M  END
>  <DSSTox_RID>
40586

>  <DSSTox_CID>
12673

>  <DSSTox_Generic_SID>
32673

>  <DSSTox_FileID>
270_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H10ClN2NaO4S

>  <STRUCTURE_MolecularWeight>
348.7373

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyrithiobac-sodium

>  <TestSubstance_CASRN>
123343-16-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [123342-93-8]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoate

>  <STRUCTURE_SMILES>
ClC1=CC=CC(SC2=NC(OC)=CC(OC)=N2)=C1C([O-])=O.[Na+]

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=CC(SC2=NC(OC)=CC(OC)=N2)=C1C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C13H11ClN2O4S.Na/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);/q;+1/p-1/fC13H10ClN2O4S.Na/q-1;m

>  <STRUCTURE_InChIKey>
CNILNQMBAHKMFS-YVZKYBKFCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    5.7219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -4.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -1.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -3.9915    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40587

>  <DSSTox_CID>
12641

>  <DSSTox_Generic_SID>
32641

>  <DSSTox_FileID>
271_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H5Cl2NO2

>  <STRUCTURE_MolecularWeight>
242.0582

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quinclorac

>  <TestSubstance_CASRN>
84087-01-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,7-dichloroquinoline-8-carboxylic acid

>  <STRUCTURE_SMILES>
ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2

>  <STRUCTURE_Parent_SMILES>
ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2

>  <STRUCTURE_InChI>
InChI=1/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/f/h14H

>  <STRUCTURE_InChIKey>
FFSSWMQPCJRCRV-YHMJCDSICB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 22  0  0  0  0  0  0  0  0  1 V2000
    4.6084   -3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -6.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2168    0.0000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40588

>  <DSSTox_CID>
14881

>  <DSSTox_Generic_SID>
34881

>  <DSSTox_FileID>
272_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H8Cl2FNO

>  <STRUCTURE_MolecularWeight>
308.1345

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quinoxyfen

>  <TestSubstance_CASRN>
124495-18-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5,7-dichloro-4-(4-fluorophenoxy)quinoline

>  <STRUCTURE_SMILES>
ClC2=C1C(OC3=CC=C(F)C=C3)=CC=NC1=CC(Cl)=C2

>  <STRUCTURE_Parent_SMILES>
ClC2=C1C(OC3=CC=C(F)C=C3)=CC=NC1=CC(Cl)=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WRPIRSINYZBGPK-UHFFFAOYAE

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  2 V2000
    1.9924   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -2.3035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.3035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
>  <DSSTox_RID>
40551

>  <DSSTox_CID>
1105

>  <DSSTox_Generic_SID>
21105

>  <DSSTox_FileID>
273_TOXCST_v2c

>  <STRUCTURE_Formula>
C6Cl5NO2

>  <STRUCTURE_MolecularWeight>
295.3347

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quintozene

>  <TestSubstance_CASRN>
82-68-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2,3,4,5-pentachloro-6-nitrobenzene

>  <STRUCTURE_SMILES>
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]

>  <STRUCTURE_Parent_SMILES>
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

>  <STRUCTURE_InChIKey>
LKPLKUMXSAEKID-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 28  0  0  0  0  0  0  0  0  1 V2000
    4.6209    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361   -2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5522   -0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8626   -0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2095   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8303   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1569   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40589

>  <DSSTox_CID>
3889

>  <DSSTox_Generic_SID>
23889

>  <DSSTox_FileID>
274_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H17ClN2O4

>  <STRUCTURE_MolecularWeight>
372.8023

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quizalofop-ethyl

>  <TestSubstance_CASRN>
76578-14-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

>  <STRUCTURE_SMILES>
CCOC(=O)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2

>  <STRUCTURE_Parent_SMILES>
CCOC(=O)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OSUHJPCHFDQAIT-UHFFFAOYAW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 25 27  0  0  0  0  0  0  0  0  1 V2000
   15.7133   -1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4034   -1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6178   -4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 14 25  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DSSTox_RID>
40590

>  <DSSTox_CID>
2253

>  <DSSTox_Generic_SID>
22253

>  <DSSTox_FileID>
275_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H26O3

>  <STRUCTURE_MolecularWeight>
338.44

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Resmethrin

>  <TestSubstance_CASRN>
10453-86-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of (1R,S), (3R,S) isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5-benzyl-3-furyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

>  <STRUCTURE_SMILES>
CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2

>  <STRUCTURE_Parent_SMILES>
CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
VEMKTZHHVJILDY-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 28 29  0  0  0  0  0  0  0  0  1 V2000
    2.3003   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -6.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4505   -4.0026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4505   -6.6595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5017   -4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5017   -6.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  2  0  0  0  0
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 10 13  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40591

>  <DSSTox_CID>
12642

>  <DSSTox_Generic_SID>
32642

>  <DSSTox_FileID>
276_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H17N5O7S2

>  <STRUCTURE_MolecularWeight>
431.4441

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rimsulfuron

>  <TestSubstance_CASRN>
122931-48-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-3-(ethylsulfonyl)pyridine-2-sulfonamide

>  <STRUCTURE_SMILES>
O=S(C1=NC=CC=C1S(CC)(=O)=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C1=NC=CC=C1S(CC)(=O)=O)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/f/h18-19H

>  <STRUCTURE_InChIKey>
MEFOUWRMVYJCQC-VEWCPZSHCR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 31 35  0  0  1  0  0  0  0  0  1 V2000
    8.0602   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7573   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -5.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355   -3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  6  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
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  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
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 10 11  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
40592

>  <DSSTox_CID>
1248

>  <DSSTox_Generic_SID>
21248

>  <DSSTox_FileID>
277_TOXCST_v2c

>  <STRUCTURE_Formula>
C23H22O6

>  <STRUCTURE_MolecularWeight>
394.4172

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rotenone

>  <TestSubstance_CASRN>
83-79-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one

>  <STRUCTURE_SMILES>
O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1

>  <STRUCTURE_Parent_SMILES>
O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1

>  <STRUCTURE_InChI>
InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

>  <STRUCTURE_InChIKey>
JUVIOZPCNVVQFO-HBGVWJBIBF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 22  0  0  0  0  0  0  0  0  1 V2000
    8.0947   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7675   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40593

>  <DSSTox_CID>
4304

>  <DSSTox_Generic_SID>
24304

>  <DSSTox_FileID>
278_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H29NO3S

>  <STRUCTURE_MolecularWeight>
327.4821

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sethoxydim

>  <TestSubstance_CASRN>
74051-80-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[1-(ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one

>  <STRUCTURE_SMILES>
CCC\C(=N\OCC)\C\1=C(/O)CC(CC(C)SCC)CC/1=O

>  <STRUCTURE_Parent_SMILES>
CCC\C(=N\OCC)\C\1=C(/O)CC(CC(C)SCC)CC/1=O

>  <STRUCTURE_InChI>
InChI=1/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3

>  <STRUCTURE_InChIKey>
CSPPKDPQLUUTND-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 13 13  0  0  0  0  0  0  0  0  1 V2000
    1.9952    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
40298

>  <DSSTox_CID>
1268

>  <DSSTox_Generic_SID>
21268

>  <DSSTox_FileID>
279_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H12ClN5

>  <STRUCTURE_MolecularWeight>
201.6567

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Simazine

>  <TestSubstance_CASRN>
122-34-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine

>  <STRUCTURE_SMILES>
ClC1=NC(=NC(=N1)NCC)NCC

>  <STRUCTURE_Parent_SMILES>
ClC1=NC(=NC(=N1)NCC)NCC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h9-10H

>  <STRUCTURE_InChIKey>
ODCWYMIRDDJXKW-XMBMESGPCW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 29  0  0  0  0  0  0  0  0  1 V2000
    7.6595   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -2.6865    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
  1  3  2  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
40596

>  <DSSTox_CID>
14928

>  <DSSTox_Generic_SID>
34928

>  <DSSTox_FileID>
280_TOXCST_v2c

>  <STRUCTURE_Formula>
C21H24Cl2O4

>  <STRUCTURE_MolecularWeight>
411.3189

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Spirodiclofen

>  <TestSubstance_CASRN>
148477-71-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate

>  <STRUCTURE_SMILES>
O=C2OC1(C(OC(C(CC)(C)C)=O)=C2C3=CC(Cl)=CC(Cl)=C3)CCCCC1

>  <STRUCTURE_Parent_SMILES>
O=C2OC1(C(OC(C(CC)(C)C)=O)=C2C3=CC(Cl)=CC(Cl)=C3)CCCCC1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OYNVHVAEOLJJPV-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 22  0  0  0  0  0  0  0  0  1 V2000
    9.5118   -0.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3398   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9161   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0696   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 12  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40301

>  <DSSTox_CID>
14212

>  <DSSTox_Generic_SID>
34212

>  <DSSTox_FileID>
281_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H35NO2

>  <STRUCTURE_MolecularWeight>
297.476

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Spiroxamine

>  <TestSubstance_CASRN>
118134-30-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine

>  <STRUCTURE_SMILES>
CC(C)(C)C(CC2)CCC12OC(CO1)CN(CCC)CC

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)C(CC2)CCC12OC(CO1)CN(CCC)CC

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
PUYXTUJWRLOUCW-UHFFFAOYAL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    1.8280   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.9725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -3.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -2.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6267   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3237    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9194   -0.0310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.1828   -5.6698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274   -3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -4.9055    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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  2  5  1  0  0  0  0
  2  4  2  0  0  0  0
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  6  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
40598

>  <DSSTox_CID>
12645

>  <DSSTox_Generic_SID>
32645

>  <DSSTox_FileID>
282_TOXCST_v2c

>  <STRUCTURE_Formula>
C11H10Cl2F2N4O3S

>  <STRUCTURE_MolecularWeight>
387.1899

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sulfentrazone

>  <TestSubstance_CASRN>
122836-35-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

>  <STRUCTURE_SMILES>
O=S(NC1=C(Cl)C=C(Cl)C(N2N=C(C)N(C(F)F)C2=O)=C1)(C)=O

>  <STRUCTURE_Parent_SMILES>
O=S(NC1=C(Cl)C=C(Cl)C(N2N=C(C)N(C(F)F)C2=O)=C1)(C)=O

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
OORLZFUTLGXMEF-UHFFFAOYAF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 12  0  0  0  0  0  0  0  0  1 V2000
    3.3411   -1.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630   -2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -4.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -4.6175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
40622

>  <DSSTox_CID>
6523

>  <DSSTox_Generic_SID>
26523

>  <DSSTox_FileID>
283_TOXCST_v2c

>  <STRUCTURE_Formula>
C3Cl3N3O3

>  <STRUCTURE_MolecularWeight>
232.4094

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Symclosene

>  <TestSubstance_CASRN>
87-90-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione

>  <STRUCTURE_SMILES>
O=C(N(Cl)C(N1Cl)=O)N(Cl)C1=O

>  <STRUCTURE_Parent_SMILES>
O=C(N(Cl)C(N1Cl)=O)N(Cl)C1=O

>  <STRUCTURE_InChI>
InChI=1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

>  <STRUCTURE_InChIKey>
YRIZYWQGELRKNT-UHFFFAOYAR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 15  0  0  0  0  0  0  0  0  1 V2000
    7.6737   -2.3057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -3.4586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -4.5394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40306

>  <DSSTox_CID>
12647

>  <DSSTox_Generic_SID>
32647

>  <DSSTox_FileID>
284_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H6N2S3

>  <STRUCTURE_MolecularWeight>
238.3523

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
TCMTB

>  <TestSubstance_CASRN>
21564-17-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(1,3-benzothiazol-2-ylthio)methyl thiocyanate

>  <STRUCTURE_SMILES>
N#CSCSC2=NC1=CC=CC=C1S2

>  <STRUCTURE_Parent_SMILES>
N#CSCSC2=NC1=CC=CC=C1S2

>  <STRUCTURE_InChI>
InChI=1/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

>  <STRUCTURE_InChIKey>
TUBQDCKAWGHZPF-UHFFFAOYAC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
    4.5538   -3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -5.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -5.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -7.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -4.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7237   -5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0383   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  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
M  END
>  <DSSTox_RID>
40600

>  <DSSTox_CID>
14948

>  <DSSTox_Generic_SID>
34948

>  <DSSTox_FileID>
285_TOXCST_v2c

>  <STRUCTURE_Formula>
C22H28N2O2

>  <STRUCTURE_MolecularWeight>
352.4699

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tebufenozide

>  <TestSubstance_CASRN>
112410-23-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide

>  <STRUCTURE_SMILES>
O=C(N(C(C)(C)C)NC(C2=CC=C(CC)C=C2)=O)C1=CC(C)=CC(C)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N(C(C)(C)C)NC(C2=CC=C(CC)C=C2)=O)C1=CC(C)=CC(C)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h23H

>  <STRUCTURE_InChIKey>
QYPNKSZPJQQLRK-MPIMZMORCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
   11.3124   -3.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -4.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -5.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006   -3.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -1.6742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015   -5.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  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
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40303

>  <DSSTox_CID>
14223

>  <DSSTox_Generic_SID>
34223

>  <DSSTox_FileID>
286_TOXCST_v2c

>  <STRUCTURE_Formula>
C18H24ClN3O

>  <STRUCTURE_MolecularWeight>
333.8557

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tebufenpyrad

>  <TestSubstance_CASRN>
119168-77-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

>  <STRUCTURE_SMILES>
O=C(NCC2=CC=C(C(C)(C)C)C=C2)C1=C(Cl)C(CC)=NN1C

>  <STRUCTURE_Parent_SMILES>
O=C(NCC2=CC=C(C(C)(C)C)C=C2)C1=C(Cl)C(CC)=NN1C

>  <STRUCTURE_InChI>
InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H

>  <STRUCTURE_InChIKey>
ZZYSLNWGKKDOML-UYBDAZJACP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    6.9054   -3.1576    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -2.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -3.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -4.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531   -1.9878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -3.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -3.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -1.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2037   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -6.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  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 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40558

>  <DSSTox_CID>
12482

>  <DSSTox_Generic_SID>
32482

>  <DSSTox_FileID>
287_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H23N2O3PS

>  <STRUCTURE_MolecularWeight>
318.3721

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tebupirimfos

>  <TestSubstance_CASRN>
96182-53-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate

>  <STRUCTURE_SMILES>
S=P(OCC)(OC1=CN=C(C(C)(C)C)N=C1)OC(C)C

>  <STRUCTURE_Parent_SMILES>
S=P(OCC)(OC1=CN=C(C(C)(C)C)N=C1)OC(C)C

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
AWYOMXWDGWUJHS-UHFFFAOYAX

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 15  0  0  0  0  0  0  0  0  1 V2000
    4.6985   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.9594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -1.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999   -1.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40601

>  <DSSTox_CID>
4316

>  <DSSTox_Generic_SID>
24316

>  <DSSTox_FileID>
288_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H16N4OS

>  <STRUCTURE_MolecularWeight>
228.3145

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tebuthiuron

>  <TestSubstance_CASRN>
34014-18-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea

>  <STRUCTURE_SMILES>
O=C(NC)N(C)c1nnc(s1)C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(NC)N(C)c1nnc(s1)C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)/f/h10H

>  <STRUCTURE_InChIKey>
HBPDKDSFLXWOAE-KZFATGLACB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 28  0  0  0  0  0  0  0  0  1 V2000
    4.7931   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9496   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498   -1.3364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  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
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
40602

>  <DSSTox_CID>
12577

>  <DSSTox_Generic_SID>
32577

>  <DSSTox_FileID>
289_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H14ClF7O2

>  <STRUCTURE_MolecularWeight>
418.7337

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tefluthrin

>  <TestSubstance_CASRN>
79538-32-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=C(OCC2=C(F)C(F)=C(C)C(F)=C2F)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
O=C(OCC2=C(F)C(F)=C(C)C(F)=C2F)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/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-

>  <STRUCTURE_InChIKey>
ZFHGXWPMULPQSE-WTKPLQERBP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    4.5938   -1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4358   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -2.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7253   -0.0382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -4.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -5.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40315

>  <DSSTox_CID>
14252

>  <DSSTox_Generic_SID>
34252

>  <DSSTox_FileID>
290_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H24ClNO4

>  <STRUCTURE_MolecularWeight>
341.8298

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tepraloxydim

>  <TestSubstance_CASRN>
149979-41-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one

>  <STRUCTURE_SMILES>
O=C1C(/C(CC)=N/OC/C=C/Cl)=C(O)CC(C2CCOCC2)C1

>  <STRUCTURE_Parent_SMILES>
O=C1C(/C(CC)=N/OC/C=C/Cl)=C(O)CC(C2CCOCC2)C1

>  <STRUCTURE_InChI>
InChI=1/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/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+

>  <STRUCTURE_InChIKey>
IOYNQIMAUDJVEI-BMVIKAAMBC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    3.4558   -2.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1654   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6154   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -3.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9577   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40603

>  <DSSTox_CID>
4317

>  <DSSTox_Generic_SID>
24317

>  <DSSTox_FileID>
291_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H13ClN2O2

>  <STRUCTURE_MolecularWeight>
216.6647

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Terbacil

>  <TestSubstance_CASRN>
5902-51-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-tert-butyl-5-chloro-6-methylpyrimidine-2,4(1H,3H)-dione

>  <STRUCTURE_SMILES>
O=C1NC(/C)=C(/Cl)C(=O)N1C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O=C1NC(/C)=C(/Cl)C(=O)N1C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H

>  <STRUCTURE_InChIKey>
NBQCNZYJJMBDKY-WXRBYKJCCV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    2.6732   -5.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -6.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -6.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -5.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6479   -4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -6.9024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9745   -4.5883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9949    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  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
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40604

>  <DSSTox_CID>
14956

>  <DSSTox_Generic_SID>
34956

>  <DSSTox_FileID>
292_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H11Cl2F4N3O

>  <STRUCTURE_MolecularWeight>
372.1456

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetraconazole

>  <TestSubstance_CASRN>
112281-77-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

>  <STRUCTURE_SMILES>
ClC2=C(C=CC(Cl)=C2)C(COC(F)(F)C(F)F)CN1N=CN=C1

>  <STRUCTURE_Parent_SMILES>
ClC2=C(C=CC(Cl)=C2)C(COC(F)(F)C(F)F)CN1N=CN=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
LQDARGUHUSPFNL-UHFFFAOYAZ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 26  0  0  1  0  0  0  0  0  1 V2000
    8.1502   -2.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2269   -3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509   -1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8905   -1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -3.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -3.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -3.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269   -4.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -4.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -4.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6933   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8169   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6307   -2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  6  0  0  0
  7 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40605

>  <DSSTox_CID>
12649

>  <DSSTox_Generic_SID>
32649

>  <DSSTox_FileID>
293_TOXCST_v2c

>  <STRUCTURE_Formula>
C19H25NO4

>  <STRUCTURE_MolecularWeight>
331.4061

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Tetramethrin

>  <TestSubstance_CASRN>
7696-12-0

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of four stereoisomers: [1R,trans], [1R,cis], [1S,trans], and [1S,cis], structure shown IR,trans, stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate

>  <STRUCTURE_SMILES>
O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O

>  <STRUCTURE_Parent_SMILES>
O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O

>  <STRUCTURE_InChI>
InChI=1/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/t14-,15+/m1/s1

>  <STRUCTURE_InChIKey>
CXBMCYHAMVGWJQ-CABCVRREBH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 16  0  0  0  0  0  0  0  0  1 V2000
    4.1589   -0.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -2.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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
M  END
>  <DSSTox_RID>
40607

>  <DSSTox_CID>
1337

>  <DSSTox_Generic_SID>
21337

>  <DSSTox_FileID>
294_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H7N3S

>  <STRUCTURE_MolecularWeight>
201.2477

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiabendazole

>  <TestSubstance_CASRN>
148-79-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(1,3-thiazol-4-yl)-1H-benzimidazole

>  <STRUCTURE_SMILES>
N1C(=NC2=C1C=CC=C2)C3=CSC=N3

>  <STRUCTURE_Parent_SMILES>
N1C(=NC2=C1C=CC=C2)C3=CSC=N3

>  <STRUCTURE_InChI>
InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
WJCNZQLZVWNLKY-XWKXFZRBCN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 17  0  0  0  0  0  0  0  0  1 V2000
    1.2668   -1.1846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -3.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -2.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -4.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8477   -5.7794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <DSSTox_RID>
40608

>  <DSSTox_CID>
14961

>  <DSSTox_Generic_SID>
34961

>  <DSSTox_FileID>
295_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H9ClN4S

>  <STRUCTURE_MolecularWeight>
252.7233

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiacloprid

>  <TestSubstance_CASRN>
111988-49-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

>  <STRUCTURE_SMILES>
ClC2=CC=C(C=N2)CN1/C(SCC1)=N/C#N

>  <STRUCTURE_Parent_SMILES>
ClC2=CC=C(C=N2)CN1/C(SCC1)=N/C#N

>  <STRUCTURE_InChI>
InChI=1/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-

>  <STRUCTURE_InChIKey>
HOKKPVIRMVDYPB-UVTDQMKNBC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 19  0  0  0  0  0  0  0  0  2 V2000
    5.9880   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -3.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -2.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -7.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -6.9814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -7.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -5.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -9.1981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -3.4677    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9960   -4.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
>  <DSSTox_RID>
40609

>  <DSSTox_CID>
14962

>  <DSSTox_Generic_SID>
34962

>  <DSSTox_FileID>
296_TOXCST_v2c

>  <STRUCTURE_Formula>
C8H10ClN5O3S

>  <STRUCTURE_MolecularWeight>
291.7147

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiamethoxam

>  <TestSubstance_CASRN>
153719-23-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(4Z)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

>  <STRUCTURE_SMILES>
ClC(S2)=NC=C2CN1COCN(C)/C1=N/[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
ClC(S2)=NC=C2CN1COCN(C)/C1=N/[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/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/b11-8-

>  <STRUCTURE_InChIKey>
NWWZPOKUUAIXIW-FLIBITNWBL

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
    2.9844   -2.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -4.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -1.1596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -7.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -5.4913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9806   -7.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -7.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -3.5642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.4387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -4.4936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40610

>  <DSSTox_CID>
12488

>  <DSSTox_Generic_SID>
32488

>  <DSSTox_FileID>
297_TOXCST_v2c

>  <STRUCTURE_Formula>
C16H17F5N2O2S

>  <STRUCTURE_MolecularWeight>
396.3754

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiazopyr

>  <TestSubstance_CASRN>
117718-60-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-isobutyl-6-(trifluoromethyl)nicotinate

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(CC(C)C)C(C2=NCCS2)=C(C(F)(F)F)N=C1C(F)F

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(CC(C)C)C(C2=NCCS2)=C(C(F)(F)F)N=C1C(F)F

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
YIJZJEYQBAAWRJ-UHFFFAOYAP

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 15 16  0  0  0  0  0  0  0  0  1 V2000
    6.7593   -1.2363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -1.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6480    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
40611

>  <DSSTox_CID>
12651

>  <DSSTox_Generic_SID>
32651

>  <DSSTox_FileID>
298_TOXCST_v2c

>  <STRUCTURE_Formula>
C9H8N4OS

>  <STRUCTURE_MolecularWeight>
220.251

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thidiazuron

>  <TestSubstance_CASRN>
51707-55-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea

>  <STRUCTURE_SMILES>
O=C(NC2=CC=CC=C2)NC1=CN=NS1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=CC=CC=C2)NC1=CN=NS1

>  <STRUCTURE_InChI>
InChI=1/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)/f/h11-12H

>  <STRUCTURE_InChIKey>
HFCYZXMHUIHAQI-WYCIUFAECM

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 16  0  0  0  0  0  0  0  0  1 V2000
    6.9625   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -1.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3023   -3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40612

>  <DSSTox_CID>
4337

>  <DSSTox_Generic_SID>
24337

>  <DSSTox_FileID>
299_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H16ClNOS

>  <STRUCTURE_MolecularWeight>
257.7795

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiobencarb

>  <TestSubstance_CASRN>
28249-77-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-(4-chlorobenzyl) diethylthiocarbamate

>  <STRUCTURE_SMILES>
Clc1ccc(CSC(=O)N(CC)CC)cc1

>  <STRUCTURE_Parent_SMILES>
Clc1ccc(CSC(=O)N(CC)CC)cc1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
QHTQREMOGMZHJV-UHFFFAOYAI

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 21 20  0  0  0  0  0  0  0  0  1 V2000
    5.7711   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -1.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -1.3286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -1.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -1.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5283   -1.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6909   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   -1.3286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6909   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1487   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
40613

>  <DSSTox_CID>
12578

>  <DSSTox_Generic_SID>
32578

>  <DSSTox_FileID>
300_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H18N4O4S3

>  <STRUCTURE_MolecularWeight>
354.4693

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiodicarb

>  <TestSubstance_CASRN>
59669-26-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(thioimidoacetate)

>  <STRUCTURE_SMILES>
O=C(O/N=C(C)/SC)N(C)SN(C(O/N=C(C)/SC)=O)C

>  <STRUCTURE_Parent_SMILES>
O=C(O/N=C(C)/SC)N(C)SN(C(O/N=C(C)/SC)=O)C

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
XDOTVMNBCQVZKG-MKICQXMIBD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 22  0  0  0  0  0  0  0  0  1 V2000
    3.4629   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -4.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -4.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -2.6318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -2.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -4.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
40614

>  <DSSTox_CID>
4338

>  <DSSTox_Generic_SID>
24338

>  <DSSTox_FileID>
301_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H14N4O4S2

>  <STRUCTURE_MolecularWeight>
342.394

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiophanate-methyl

>  <TestSubstance_CASRN>
23564-05-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl [1,2-phenylenebis(iminocarbonothioyl)]biscarbamate

>  <STRUCTURE_SMILES>
S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC

>  <STRUCTURE_Parent_SMILES>
S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC

>  <STRUCTURE_InChI>
InChI=1/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)/f/h13-16H

>  <STRUCTURE_InChIKey>
QGHREAKMXXNCOA-DPZIWVPECD

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    2.3008   -3.9867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -2.6601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -2.6601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
M  END
>  <DSSTox_RID>
40606

>  <DSSTox_CID>
1332

>  <DSSTox_Generic_SID>
21332

>  <DSSTox_FileID>
302_TOXCST_v2c

>  <STRUCTURE_Formula>
C6H12N2S4

>  <STRUCTURE_MolecularWeight>
240.4329

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiram

>  <TestSubstance_CASRN>
137-26-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[dithiobis(carbonothioylnitrilo)]tetramethane

>  <STRUCTURE_SMILES>
S=C(N(C)C)SSC(=S)N(C)C

>  <STRUCTURE_Parent_SMILES>
S=C(N(C)C)SSC(=S)N(C)C

>  <STRUCTURE_InChI>
InChI=1/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

>  <STRUCTURE_InChIKey>
KUAZQDVKQLNFPE-UHFFFAOYAK

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 24 25  0  0  0  0  0  0  0  0  1 V2000
    6.7146   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -7.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -9.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -7.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336   -5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -9.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -7.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8336   -3.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -9.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -3.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4764   -9.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429   -7.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
40615

>  <DSSTox_CID>
14973

>  <DSSTox_Generic_SID>
34973

>  <DSSTox_FileID>
303_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H27NO3

>  <STRUCTURE_MolecularWeight>
329.4333

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tralkoxydim

>  <TestSubstance_CASRN>
87820-88-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(N-ethoxypropanimidoyl)-3-hydroxy-5-mesitylcyclohex-2-en-1-one

>  <STRUCTURE_SMILES>
O=C1C(C(CC)=NOCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(CC)=NOCC)=C(O)CC(C2=C(C)C=C(C)C=C2C)C1

>  <STRUCTURE_InChI>
InChI=1/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/h8-9,15,22H,6-7,10-11H2,1-5H3

>  <STRUCTURE_InChIKey>
DQFPEYARZIQXRM-UHFFFAOYAG

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    3.4354   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -4.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -1.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -4.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -4.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8144   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40616

>  <DSSTox_CID>
3897

>  <DSSTox_Generic_SID>
23897

>  <DSSTox_FileID>
304_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H16ClN3O2

>  <STRUCTURE_MolecularWeight>
293.7487

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triadimefon

>  <TestSubstance_CASRN>
43121-43-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

>  <STRUCTURE_SMILES>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
WURBVZBTWMNKQT-UHFFFAOYAV

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 21  0  0  0  0  0  0  0  0  1 V2000
    5.7521   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2409   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -3.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -2.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2910   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1372   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0846   -6.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
40617

>  <DSSTox_CID>
12493

>  <DSSTox_Generic_SID>
32493

>  <DSSTox_FileID>
305_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H18ClN3O2

>  <STRUCTURE_MolecularWeight>
295.7646

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triadimenol

>  <TestSubstance_CASRN>
55219-65-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of A (1RS,2SR), B (1RS,2RS) isomers (7:3), structure shown wirthout stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

>  <STRUCTURE_SMILES>
OC(C(C)(C)C)C(N2N=CN=C2)OC1=CC=C(Cl)C=C1

>  <STRUCTURE_Parent_SMILES>
OC(C(C)(C)C)C(N2N=CN=C2)OC1=CC=C(Cl)C=C1

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
BAZVSMNPJJMILC-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 16 15  0  0  0  0  0  0  0  0  1 V2000
    2.6602   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -2.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -3.4455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -1.1699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0224   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -4.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
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  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40618

>  <DSSTox_CID>
4344

>  <DSSTox_Generic_SID>
24344

>  <DSSTox_FileID>
306_TOXCST_v2c

>  <STRUCTURE_Formula>
C10H16Cl3NOS

>  <STRUCTURE_MolecularWeight>
304.6641

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tri-allate

>  <TestSubstance_CASRN>
2303-17-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S-(2,3,3-trichloroprop-2-en-1-yl) diisopropylthiocarbamate

>  <STRUCTURE_SMILES>
CC(C)N(C(=O)SCC(\Cl)=C(/Cl)Cl)C(C)C

>  <STRUCTURE_Parent_SMILES>
CC(C)N(C(=O)SCC(\Cl)=C(/Cl)Cl)C(C)C

>  <STRUCTURE_InChI>
InChI=1/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

>  <STRUCTURE_InChIKey>
MWBPRDONLNQCFV-UHFFFAOYAU

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 26 27  0  0  0  0  0  0  0  0  1 V2000
    2.7749   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -3.4973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -3.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -4.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -1.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6554    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7773   -8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9813  -10.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394  -11.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  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
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 15  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
40619

>  <DSSTox_CID>
4345

>  <DSSTox_Generic_SID>
24345

>  <DSSTox_FileID>
307_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H16ClN5O5S

>  <STRUCTURE_MolecularWeight>
401.8253

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triasulfuron

>  <TestSubstance_CASRN>
82097-50-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2-chloroethoxy)-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide

>  <STRUCTURE_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1OCCCl)nc(OC)n2

>  <STRUCTURE_Parent_SMILES>
Cc2nc(NC(=O)NS(=O)(=O)c1ccccc1OCCCl)nc(OC)n2

>  <STRUCTURE_InChI>
InChI=1/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)/f/h18,20H

>  <STRUCTURE_InChIKey>
XOPFESVZMSQIKC-CMLSCEPHCR

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 27 28  0  0  0  0  0  0  0  0  1 V2000
    2.3062   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -4.6470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -5.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -5.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -2.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3779   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779   -3.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310   -5.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6573    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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
40620

>  <DSSTox_CID>
4101

>  <DSSTox_Generic_SID>
24101

>  <DSSTox_FileID>
308_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H17N5O6S

>  <STRUCTURE_MolecularWeight>
395.3904

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tribenuron-methyl

>  <TestSubstance_CASRN>
101200-48-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate

>  <STRUCTURE_SMILES>
Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

>  <STRUCTURE_Parent_SMILES>
Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC

>  <STRUCTURE_InChI>
InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H

>  <STRUCTURE_InChIKey>
VLCQZHSMCYCDJL-LILDFLRNCJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 16  0  0  0  0  0  0  0  0  1 V2000
    3.4619   -4.6530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -3.9923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -5.3138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -5.8163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4348   -5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -6.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -8.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40510

>  <DSSTox_CID>
4174

>  <DSSTox_Generic_SID>
24174

>  <DSSTox_FileID>
309_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H27OPS3

>  <STRUCTURE_MolecularWeight>
314.5109

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tribufos

>  <TestSubstance_CASRN>
78-48-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
S,S,S-tributyl trithiophosphate

>  <STRUCTURE_SMILES>
CCCCSP(=O)(SCCCC)SCCCC

>  <STRUCTURE_Parent_SMILES>
CCCCSP(=O)(SCCCC)SCCCC

>  <STRUCTURE_InChI>
InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

>  <STRUCTURE_InChIKey>
ZOKXUAHZSKEQSS-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 12 11  0  0  0  0  0  0  0  0  1 V2000
    1.3266   -1.9854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -4.2890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -3.8095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -3.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
40621

>  <DSSTox_CID>
1389

>  <DSSTox_Generic_SID>
21389

>  <DSSTox_FileID>
310_TOXCST_v2c

>  <STRUCTURE_Formula>
C4H8Cl3O4P

>  <STRUCTURE_MolecularWeight>
257.4367

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trichlorfon

>  <TestSubstance_CASRN>
52-68-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

>  <STRUCTURE_SMILES>
OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

>  <STRUCTURE_Parent_SMILES>
OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

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

>  <STRUCTURE_InChIKey>
NFACJZMKEDPNKN-UHFFFAOYAJ

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 14 14  0  0  0  0  0  0  0  0  1 V2000
    2.2949   -1.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -1.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524   -2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -4.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
40623

>  <DSSTox_CID>
12497

>  <DSSTox_Generic_SID>
32497

>  <DSSTox_FileID>
311_TOXCST_v2c

>  <STRUCTURE_Formula>
C7H4Cl3NO3

>  <STRUCTURE_MolecularWeight>
256.4706

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triclopyr

>  <TestSubstance_CASRN>
55335-06-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid

>  <STRUCTURE_SMILES>
O=C(O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

>  <STRUCTURE_Parent_SMILES>
O=C(O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

>  <STRUCTURE_InChI>
InChI=1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
REEQLXCGVXDJSQ-XWKXFZRBCW

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 17 18  0  0  0  0  0  0  0  0  1 V2000
    4.6122   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2244   -3.9849    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
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
40328

>  <DSSTox_CID>
12498

>  <DSSTox_Generic_SID>
32498

>  <DSSTox_FileID>
312_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H7Cl3O2

>  <STRUCTURE_MolecularWeight>
289.5418

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triclosan

>  <TestSubstance_CASRN>
3380-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-chloro-2-(2,4-dichlorophenoxy)phenol

>  <STRUCTURE_SMILES>
Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O

>  <STRUCTURE_Parent_SMILES>
Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O

>  <STRUCTURE_InChI>
InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

>  <STRUCTURE_InChIKey>
XEFQLINVKFYRCS-UHFFFAOYAS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 29 30  0  0  0  0  0  0  0  0  1 V2000
    1.1586   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -2.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -7.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -4.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688   -5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   -1.3341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029   -1.3341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  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
>  <DSSTox_RID>
40624

>  <DSSTox_CID>
12580

>  <DSSTox_Generic_SID>
32580

>  <DSSTox_FileID>
313_TOXCST_v2c

>  <STRUCTURE_Formula>
C20H19F3N2O4

>  <STRUCTURE_MolecularWeight>
408.3711

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trifloxystrobin

>  <TestSubstance_CASRN>
141517-21-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (2E)-(methoxyimino)(2-{[({(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate

>  <STRUCTURE_SMILES>
O=C(/C(C1=C(CO\N=C(C2=CC(C(F)(F)F)=CC=C2)/C)C=CC=C1)=N/OC)OC

>  <STRUCTURE_Parent_SMILES>
O=C(/C(C1=C(CO\N=C(C2=CC(C(F)(F)F)=CC=C2)/C)C=CC=C1)=N/OC)OC

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
ONCZDRURRATYFI-TVJDWZFNBT

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 30 30  0  0  0  0  0  0  0  0  2 V2000
    4.9133   -2.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -3.4648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -4.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -4.1369    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -6.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -6.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -4.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -6.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -5.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -5.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -2.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506   -1.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -3.6386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -0.9850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880   -2.3060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -3.6850    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  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 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  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
M  CHG  2  10  -1  30   1
M  END
>  <DSSTox_RID>
40318

>  <DSSTox_CID>
20222

>  <DSSTox_Generic_SID>
40222

>  <DSSTox_FileID>
314_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H13F3N5NaO6S

>  <STRUCTURE_MolecularWeight>
459.3329

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trifloxysulfuron-sodium

>  <TestSubstance_CASRN>
199119-58-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [145099-21-4]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl}azanide

>  <STRUCTURE_SMILES>
O=S(C1=NC=CC=C1OCC(F)(F)F)([N-]C(NC2=NC(OC)=CC(OC)=N2)=O)=O.[Na+]

>  <STRUCTURE_Parent_SMILES>
O=S(C1=NC=CC=C1OCC(F)(F)F)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C14H14F3N5O6S.Na/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);/q;+1/p-1/fC14H13F3N5O6S.Na/h21H;/q-1;m

>  <STRUCTURE_InChIKey>
UFEIWEXHHOXPGP-GRQRUMGACC

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 24  0  0  0  0  0  0  0  0  1 V2000
    8.3511   -7.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -5.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -7.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088   -6.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -5.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -5.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -5.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -5.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -7.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -8.6574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -7.3241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -7.3241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  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
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
40625

>  <DSSTox_CID>
12500

>  <DSSTox_Generic_SID>
32500

>  <DSSTox_FileID>
315_TOXCST_v2c

>  <STRUCTURE_Formula>
C15H15ClF3N3O

>  <STRUCTURE_MolecularWeight>
345.7473

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triflumizole

>  <TestSubstance_CASRN>
68694-11-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline

>  <STRUCTURE_SMILES>
ClC2=CC(C(F)(F)F)=C(C=C2)/N=C(COCCC)/N1C=NC=C1

>  <STRUCTURE_Parent_SMILES>
ClC2=CC(C(F)(F)F)=C(C=C2)/N=C(COCCC)/N1C=NC=C1

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
HSMVPDGQOIQYSR-KGENOOAVBH

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 23 23  0  0  0  0  0  0  0  0  2 V2000
    5.7594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.3362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6075   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.1843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -2.4881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -5.3263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6075   -5.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -5.9898    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7594   -3.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -5.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -1.9997    0.0000 O   0  5  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 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  4   2   1  13   1  15  -1  23  -1
M  END
>  <DSSTox_RID>
40626

>  <DSSTox_CID>
1395

>  <DSSTox_Generic_SID>
21395

>  <DSSTox_FileID>
316_TOXCST_v2c

>  <STRUCTURE_Formula>
C13H16F3N3O4

>  <STRUCTURE_MolecularWeight>
335.279

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trifluralin

>  <TestSubstance_CASRN>
1582-09-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

>  <STRUCTURE_SMILES>
O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-]

>  <STRUCTURE_Parent_SMILES>
O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-]

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
ZSDSQXJSNMTJDA-UHFFFAOYAB

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 33 34  0  0  0  0  0  0  0  0  1 V2000
    3.4714  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714  -11.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -9.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -9.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -8.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7578   -7.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -9.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -8.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -7.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -9.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -6.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3978   -0.1915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053   -0.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 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
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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
M  END
>  <DSSTox_RID>
40627

>  <DSSTox_CID>
12502

>  <DSSTox_Generic_SID>
32502

>  <DSSTox_FileID>
317_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H19F3N6O6S

>  <STRUCTURE_MolecularWeight>
492.4296

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triflusulfuron-methyl

>  <TestSubstance_CASRN>
126535-15-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate

>  <STRUCTURE_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(N(C)C)=NC(OCC(F)(F)F)=N2)=O)=O)C(C)=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)C1=C(S(=O)(NC(NC2=NC(N(C)C)=NC(OCC(F)(F)F)=N2)=O)=O)C(C)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/f/h22,25H

>  <STRUCTURE_InChIKey>
IMEVJVISCHQJRM-WKAABZQDCS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 22 24  0  0  0  0  0  0  0  0  1 V2000
    5.6790   -4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -6.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -6.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9627   -5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -4.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -2.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   -2.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993   -4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  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
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
40629

>  <DSSTox_CID>
12655

>  <DSSTox_Generic_SID>
32655

>  <DSSTox_FileID>
318_TOXCST_v2c

>  <STRUCTURE_Formula>
C17H20ClN3O

>  <STRUCTURE_MolecularWeight>
317.8132

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triticonazole

>  <TestSubstance_CASRN>
131983-72-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol

>  <STRUCTURE_SMILES>
OC1(CN3N=CN=C3)C(C)(C)CC\C1=C/C2=CC=C(Cl)C=C2

>  <STRUCTURE_Parent_SMILES>
OC1(CN3N=CN=C3)C(C)(C)CC\C1=C/C2=CC=C(Cl)C=C2

>  <STRUCTURE_InChI>
InChI=1/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+

>  <STRUCTURE_InChIKey>
PPDBOQMNKNNODG-NTEUORMPBS

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 18 19  0  0  0  0  0  0  0  0  1 V2000
    3.9892   -2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -4.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -4.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
M  END
>  <DSSTox_RID>
40632

>  <DSSTox_CID>
2361

>  <DSSTox_Generic_SID>
22361

>  <DSSTox_FileID>
319_TOXCST_v2c

>  <STRUCTURE_Formula>
C12H9Cl2NO3

>  <STRUCTURE_MolecularWeight>
286.1108

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vinclozolin

>  <TestSubstance_CASRN>
50471-44-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of R,S isomers, structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione

>  <STRUCTURE_SMILES>
N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl

>  <STRUCTURE_Parent_SMILES>
N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl

>  <STRUCTURE_InChI>
InChI=1/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

>  <STRUCTURE_InChIKey>
FSCWZHGZWWDELK-UHFFFAOYAN

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$



 20 20  0  0  0  0  0  0  0  0  1 V2000
    5.3227   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -4.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -4.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -1.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -5.4505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.8516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455   -0.8516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -3.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
40633

>  <DSSTox_CID>
12581

>  <DSSTox_Generic_SID>
32581

>  <DSSTox_FileID>
320_TOXCST_v2c

>  <STRUCTURE_Formula>
C14H16Cl3NO2

>  <STRUCTURE_MolecularWeight>
336.6413

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zoxamide

>  <TestSubstance_CASRN>
156052-68-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide

>  <STRUCTURE_SMILES>
O=C(NC(CC)(C)C(CCl)=O)C1=CC(Cl)=C(C)C(Cl)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NC(CC)(C)C(CCl)=O)C1=CC(Cl)=C(C)C(Cl)=C1

>  <STRUCTURE_InChI>
InChI=1/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)/f/h18H

>  <STRUCTURE_InChIKey>
SOUGWDPPRBKJEX-GPQMBLKYCF

>  <ToxCast_TestingStatus>
Phase I testing in progress

$$$$